MMsINC Database Search


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MMsINC code: MMs03486240

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

OC(=O)\C=C/C(=O)NC(Cc1ccccc1)C

InChI:

InChI=1/C13H15NO3/c1-10(9-11-5-3-2-4-6-11)14-12(15)7-8-13(16)17/h2-8,10H,9H2,1H3,(H,14,15)(H,16,17)/b8-7-/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5046 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.42135	SlogP: 1.37457	Reactive groups: 0

Topological Properties
Globularity: 0.143481	Sterimol/B1: 2.26662	Sterimol/B2: 3.26485	Sterimol/B3: 3.98051
Sterimol/B4: 7.30064	Sterimol/L: 13.0124

Surface and Volume Properties
Accessible surface: 461.105	Positive charged surface: 273.793	Negative charged surface: 187.312	Volume: 232
Hydrophobic surface: 326.379	Hydrophilic surface: 134.726

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.