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CHEMBRIDGE-ZINC04197318

MMsINC code: MMs00766093

Type: Ionized
Formula: C₁₈H₂₀NO₄-

SMILES:

O(Cc1ccccc1)CCNC(=O)C1C2CC(C=C2)C1C(=O)[O-]

InChI:

InChI=1/C18H21NO4/c20-17(15-13-6-7-14(10-13)16(15)18(21)22)19-8-9-23-11-12-4-2-1-3-5-12/h1-7,13-16H,8-11H2,(H,19,20)(H,21,22)/p-1/t13-,14+,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3876 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -2.27458	SlogP: 0.774	Reactive groups: 0

Topological Properties
Globularity: 0.0718187	Sterimol/B1: 2.49935	Sterimol/B2: 3.63429	Sterimol/B3: 3.97806
Sterimol/B4: 6.93734	Sterimol/L: 15.8706

Surface and Volume Properties
Accessible surface: 564.108	Positive charged surface: 370.27	Negative charged surface: 193.838	Volume: 304.5
Hydrophobic surface: 449.711	Hydrophilic surface: 114.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs00766092
CHEMBRIDGE-ZINC04197318