MMsINC Database Search


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MMsINC code: MMs00532974

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O(CCC#N)c1ccc(cc1)C

InChI:

InChI=1/C10H11NO/c1-9-3-5-10(6-4-9)12-8-2-7-11/h3-6H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7335 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -2.16847	SlogP: 2.2875	Reactive groups: 0

Topological Properties
Globularity: 0.0218328	Sterimol/B1: 2.37793	Sterimol/B2: 2.51226	Sterimol/B3: 3.12362
Sterimol/B4: 4.60221	Sterimol/L: 13.5597

Surface and Volume Properties
Accessible surface: 388.973	Positive charged surface: 238.686	Negative charged surface: 150.287	Volume: 172.5
Hydrophobic surface: 301.702	Hydrophilic surface: 87.271

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.