MMsINC Database Search


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MMsINC code: MMs00429288

Type: Neutral
Formula: C₁₀H₉NO₄

SMILES:

o1c2cc([nH]c2cc1C=O)C(OCC)=O

InChI:

InChI=1/C10H9NO4/c1-2-14-10(13)8-4-9-7(11-8)3-6(5-12)15-9/h3-5,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0387 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -2.26312	SlogP: 1.7501	Reactive groups: 1

Topological Properties
Globularity: 0.0100723	Sterimol/B1: 2.37515	Sterimol/B2: 2.376	Sterimol/B3: 2.65982
Sterimol/B4: 5.16617	Sterimol/L: 15.1973

Surface and Volume Properties
Accessible surface: 414.995	Positive charged surface: 256.661	Negative charged surface: 158.334	Volume: 184.5
Hydrophobic surface: 238.496	Hydrophilic surface: 176.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.