MMsINC Database Search


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MMsINC code: MMs00115538

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=Cc1c2c(n(c1)CC=C)cccc2

InChI:

InChI=1/C12H11NO/c1-2-7-13-8-10(9-14)11-5-3-4-6-12(11)13/h2-6,8-9H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0467 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.07113	SlogP: 2.9062	Reactive groups: 1

Topological Properties
Globularity: 0.0731098	Sterimol/B1: 2.39814	Sterimol/B2: 3.65464	Sterimol/B3: 4.62612
Sterimol/B4: 6.01124	Sterimol/L: 11.4957

Surface and Volume Properties
Accessible surface: 396.172	Positive charged surface: 217.12	Negative charged surface: 173.132	Volume: 192.5
Hydrophobic surface: 260.949	Hydrophilic surface: 135.223

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.