MMsINC Database Search


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MMsINC code: MMs03215164

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

OC1CC(Nc2c1cccc2)C

InChI:

InChI=1/C10H13NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-5,7,10-12H,6H2,1H3/t7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9734 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.63018	SlogP: 2.0196	Reactive groups: 0

Topological Properties
Globularity: 0.163328	Sterimol/B1: 2.00674	Sterimol/B2: 3.45636	Sterimol/B3: 4.56407
Sterimol/B4: 5.1329	Sterimol/L: 10.0338

Surface and Volume Properties
Accessible surface: 348.052	Positive charged surface: 228.584	Negative charged surface: 119.468	Volume: 167.75
Hydrophobic surface: 266.465	Hydrophilic surface: 81.587

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

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.