MMsINC Database Search


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MMsINC code: MMs02746735

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C(C)c1c[nH]cc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3375 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.56675	SlogP: 2.8843	Reactive groups: 0

Topological Properties
Globularity: 0.0782462	Sterimol/B1: 2.38435	Sterimol/B2: 2.55005	Sterimol/B3: 3.38738
Sterimol/B4: 6.32214	Sterimol/L: 11.2724

Surface and Volume Properties
Accessible surface: 388.641	Positive charged surface: 220.481	Negative charged surface: 168.16	Volume: 190.25
Hydrophobic surface: 291.377	Hydrophilic surface: 97.264

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.