MMsINC Database Search


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MMsINC code: MMs00837734

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

OC1(N(CC=C)C(=O)c2c1cccc2)C

InChI:

InChI=1/C12H13NO2/c1-3-8-13-11(14)9-6-4-5-7-10(9)12(13,2)15/h3-7,15H,1,8H2,2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6063 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.22428	SlogP: 1.8049	Reactive groups: 0

Topological Properties
Globularity: 0.107495	Sterimol/B1: 2.30843	Sterimol/B2: 2.39287	Sterimol/B3: 4.15592
Sterimol/B4: 6.22208	Sterimol/L: 12.3078

Surface and Volume Properties
Accessible surface: 409.346	Positive charged surface: 234.999	Negative charged surface: 174.347	Volume: 203.875
Hydrophobic surface: 264.313	Hydrophilic surface: 145.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.