MMsINC Database Search


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MMsINC code: MMs00614581

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

Oc1c2c(NCCC2)c(cc1)C

InChI:

InChI=1/C10H13NO/c1-7-4-5-9(12)8-3-2-6-11-10(7)8/h4-5,11-12H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3583 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.3655	SlogP: 2.05869	Reactive groups: 0

Topological Properties
Globularity: 0.0882813	Sterimol/B1: 2.23247	Sterimol/B2: 2.96071	Sterimol/B3: 2.96858
Sterimol/B4: 6.70223	Sterimol/L: 9.99465

Surface and Volume Properties
Accessible surface: 357.892	Positive charged surface: 261.312	Negative charged surface: 96.5801	Volume: 169.375
Hydrophobic surface: 286.699	Hydrophilic surface: 71.193

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.