MMsINC Database Search


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MMsINC code: MMs03019982

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

Oc1ccc(cc1)CCNC(=O)C(C)=C

InChI:

InChI=1/C12H15NO2/c1-9(2)12(15)13-8-7-10-3-5-11(14)6-4-10/h3-6,14H,1,7-8H2,2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2098 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.74371	SlogP: 1.62697	Reactive groups: 0

Topological Properties
Globularity: 0.0700899	Sterimol/B1: 1.97043	Sterimol/B2: 3.60282	Sterimol/B3: 3.6514
Sterimol/B4: 4.90903	Sterimol/L: 15.5285

Surface and Volume Properties
Accessible surface: 452.817	Positive charged surface: 274.149	Negative charged surface: 178.669	Volume: 212.375
Hydrophobic surface: 320.272	Hydrophilic surface: 132.545

Pharmacophoric Properties
Hydrogen bond donors: 2	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.