MMsINC Database Search


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MMsINC code: MMs02756269

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C(c1ccc(cc1)C)c1cc[nH]c1

InChI:

InChI=1/C12H11NO/c1-9-2-4-10(5-3-9)12(14)11-6-7-13-8-11/h2-8,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9792 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.37483	SlogP: 2.55412	Reactive groups: 0

Topological Properties
Globularity: 0.0230265	Sterimol/B1: 2.48173	Sterimol/B2: 2.63545	Sterimol/B3: 2.86858
Sterimol/B4: 4.9632	Sterimol/L: 13.3656

Surface and Volume Properties
Accessible surface: 398.075	Positive charged surface: 210.842	Negative charged surface: 187.233	Volume: 189.5
Hydrophobic surface: 285.365	Hydrophilic surface: 112.71

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.