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CHEMBRIDGE-ZINC04180334

MMsINC code: MMs00764965

Type: Ionized
Formula: C₁₆H₁₄NO₆-

SMILES:

O1C2C=CC1C(C(=O)[O-])C2C(=O)NCc1cc2OCOc2cc1

InChI:

InChI=1/C16H15NO6/c18-15(13-10-3-4-11(23-10)14(13)16(19)20)17-6-8-1-2-9-12(5-8)22-7-21-9/h1-5,10-11,13-14H,6-7H2,(H,17,18)(H,19,20)/p-1/t10-,11+,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6504 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 316.289 g/mol	logS: -2.2015	SlogP: -0.3826	Reactive groups: 0

Topological Properties
Globularity: 0.0603203	Sterimol/B1: 3.31248	Sterimol/B2: 3.47088	Sterimol/B3: 3.90982
Sterimol/B4: 5.86438	Sterimol/L: 16.3045

Surface and Volume Properties
Accessible surface: 530.213	Positive charged surface: 315.468	Negative charged surface: 214.744	Volume: 275
Hydrophobic surface: 295.183	Hydrophilic surface: 235.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00764964
CHEMBRIDGE-ZINC04180334