MMsINC Database Search


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MMsINC code: MMs02118771

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

Oc1cc2CCCCc2cc1N

InChI:

InChI=1/C10H13NO/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h5-6,12H,1-4,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6111 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -2.62005	SlogP: 1.85314	Reactive groups: 0

Topological Properties
Globularity: 0.0573412	Sterimol/B1: 2.606	Sterimol/B2: 2.87682	Sterimol/B3: 3.04219
Sterimol/B4: 5.31556	Sterimol/L: 10.7676

Surface and Volume Properties
Accessible surface: 358.366	Positive charged surface: 261.417	Negative charged surface: 96.9495	Volume: 167.5
Hydrophobic surface: 254.063	Hydrophilic surface: 104.303

Pharmacophoric Properties
Hydrogen bond donors: 2	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.