MMsINC Database Search


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MMsINC code: MMs00042152

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O(C(=O)c1c2[nH]ccc2ccc1)C

InChI:

InChI=1/C10H9NO2/c1-13-10(12)8-4-2-3-7-5-6-11-9(7)8/h2-6,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3673 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.05651	SlogP: 1.9545	Reactive groups: 0

Topological Properties
Globularity: 0.0103858	Sterimol/B1: 2.37311	Sterimol/B2: 2.37688	Sterimol/B3: 4.13718
Sterimol/B4: 5.2426	Sterimol/L: 12.0092

Surface and Volume Properties
Accessible surface: 371.956	Positive charged surface: 233.798	Negative charged surface: 131.914	Volume: 168.25
Hydrophobic surface: 294.366	Hydrophilic surface: 77.59

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