MMsINC Database Search


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MMsINC code: MMs01038231

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C(n1c2c(cc(cc2)C=C)cc1)C

InChI:

InChI=1/C12H11NO/c1-3-10-4-5-12-11(8-10)6-7-13(12)9(2)14/h3-8H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1111 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -3.06015	SlogP: 2.9444	Reactive groups: 0

Topological Properties
Globularity: 0.00675275	Sterimol/B1: 2.37264	Sterimol/B2: 2.37745	Sterimol/B3: 3.18676
Sterimol/B4: 5.3609	Sterimol/L: 13.361

Surface and Volume Properties
Accessible surface: 389.44	Positive charged surface: 195.576	Negative charged surface: 189.102	Volume: 191.625
Hydrophobic surface: 300.52	Hydrophilic surface: 88.92

Pharmacophoric Properties
Hydrogen bond donors: 0	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.