MMsINC Database Search


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MMsINC code: MMs00768501

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

OC(=O)Cc1cc2c3cc(ccc3[nH]c2cc1)CC(O)=O

InChI:

InChI=1/C16H13NO4/c18-15(19)7-9-1-3-13-11(5-9)12-6-10(8-16(20)21)2-4-14(12)17-13/h1-6,17H,7-8H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4065 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.5832	SlogP: 2.57524	Reactive groups: 0

Topological Properties
Globularity: 0.0500397	Sterimol/B1: 2.89634	Sterimol/B2: 3.37551	Sterimol/B3: 3.6717
Sterimol/B4: 5.83706	Sterimol/L: 14.2145

Surface and Volume Properties
Accessible surface: 509.319	Positive charged surface: 298.593	Negative charged surface: 199.002	Volume: 258
Hydrophobic surface: 296.59	Hydrophilic surface: 212.729

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs00768502
CHEMBRIDGE-ZINC04337330