MMsINC Database Search


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MMsINC code: MMs00140685

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

OC(=O)Cc1c2cc(ccc2[nH]c1C)C

InChI:

InChI=1/C12H13NO2/c1-7-3-4-11-10(5-7)9(6-12(14)15)8(2)13-11/h3-5,13H,6H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1632 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.49296	SlogP: 2.41181	Reactive groups: 0

Topological Properties
Globularity: 0.0687415	Sterimol/B1: 2.64374	Sterimol/B2: 3.53489	Sterimol/B3: 3.62695
Sterimol/B4: 5.71075	Sterimol/L: 11.2941

Surface and Volume Properties
Accessible surface: 417.879	Positive charged surface: 253.151	Negative charged surface: 160.79	Volume: 202
Hydrophobic surface: 299.91	Hydrophilic surface: 117.969

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00140686
ASINEX-ZINC00611342