MMsINC Database Search


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MMsINC code: MMs03266035

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=C1Nc2c(cccc2)C(CC)=C1C

InChI:

InChI=1/C12H13NO/c1-3-9-8(2)12(14)13-11-7-5-4-6-10(9)11/h4-7H,3H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7025 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -3.07776	SlogP: 2.8222	Reactive groups: 0

Topological Properties
Globularity: 0.0704067	Sterimol/B1: 2.13945	Sterimol/B2: 2.3903	Sterimol/B3: 3.5758
Sterimol/B4: 7.13548	Sterimol/L: 10.8634

Surface and Volume Properties
Accessible surface: 387.308	Positive charged surface: 231.913	Negative charged surface: 155.395	Volume: 192.625
Hydrophobic surface: 296.064	Hydrophilic surface: 91.244

Pharmacophoric Properties
Hydrogen bond donors: 1	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.