MMsINC Database Search


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MMsINC code: MMs00738089

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

OC1CCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C12H13NO/c1-7-2-4-10-9(6-7)8-3-5-11(14)12(8)13-10/h2,4,6,11,13-14H,3,5H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2815 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.45828	SlogP: 2.55139	Reactive groups: 0

Topological Properties
Globularity: 0.040959	Sterimol/B1: 2.72565	Sterimol/B2: 2.89272	Sterimol/B3: 3.10879
Sterimol/B4: 5.57202	Sterimol/L: 12.3103

Surface and Volume Properties
Accessible surface: 404.963	Positive charged surface: 267.39	Negative charged surface: 131.665	Volume: 190.25
Hydrophobic surface: 322.048	Hydrophilic surface: 82.915

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.