MMsINC Database Search


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MMsINC code: MMs02168480

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O=C1CCCc2ncc(cc12)C

InChI:

InChI=1/C10H11NO/c1-7-5-8-9(11-6-7)3-2-4-10(8)12/h5-6H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2511 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.0126	SlogP: 1.90899	Reactive groups: 0

Topological Properties
Globularity: 0.0519348	Sterimol/B1: 2.89536	Sterimol/B2: 2.95439	Sterimol/B3: 4.06727
Sterimol/B4: 4.09849	Sterimol/L: 11.047

Surface and Volume Properties
Accessible surface: 352.804	Positive charged surface: 242.104	Negative charged surface: 110.7	Volume: 164.625
Hydrophobic surface: 299.93	Hydrophilic surface: 52.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.