MMsINC Database Search


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MMsINC code: MMs02202948

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

OC(=O)CCC(=O)NC(Cc1ccccc1)C

InChI:

InChI=1/C13H17NO3/c1-10(9-11-5-3-2-4-6-11)14-12(15)7-8-13(16)17/h2-6,10H,7-9H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7086 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -1.67937	SlogP: 1.59857	Reactive groups: 0

Topological Properties
Globularity: 0.113542	Sterimol/B1: 2.05314	Sterimol/B2: 3.44952	Sterimol/B3: 3.47657
Sterimol/B4: 8.4811	Sterimol/L: 13.5097

Surface and Volume Properties
Accessible surface: 480.913	Positive charged surface: 298.823	Negative charged surface: 182.09	Volume: 236
Hydrophobic surface: 329.258	Hydrophilic surface: 151.655

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

MMs02202949
NANOSIN-ZINC03203282