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CHEMDIV-ZINC04133988

MMsINC code: MMs00928489

Type: Ionized
Formula: C₂₃H₂₀NO₆-

SMILES:

O(C(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)[O-])cc1)CC(=O)c1ccccc1

InChI:

InChI=1/C23H21NO6/c25-20(15-6-2-1-3-7-15)14-30-23(29)16-10-12-17(13-11-16)24-21(26)18-8-4-5-9-19(18)22(27)28/h1-7,10-13,18-19H,8-9,14H2,(H,24,26)(H,27,28)/p-1/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3267 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.414 g/mol	logS: -4.2557	SlogP: 1.9971	Reactive groups: 0

Topological Properties
Globularity: 0.0243174	Sterimol/B1: 3.54713	Sterimol/B2: 3.62818	Sterimol/B3: 4.53672
Sterimol/B4: 4.8456	Sterimol/L: 21.6685

Surface and Volume Properties
Accessible surface: 675.265	Positive charged surface: 373.758	Negative charged surface: 301.508	Volume: 376
Hydrophobic surface: 485.156	Hydrophilic surface: 190.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00928488
CHEMDIV-ZINC04133988