MMsINC Database Search


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MMsINC code: MMs00611222

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)C1CC1)CC

InChI:

InChI=1/C13H15NO3/c1-2-17-13(16)10-5-3-4-6-11(10)14-12(15)9-7-8-9/h3-6,9H,2,7-8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6588 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.60477	SlogP: 2.2118	Reactive groups: 0

Topological Properties
Globularity: 0.0365553	Sterimol/B1: 2.47466	Sterimol/B2: 2.71594	Sterimol/B3: 3.03366
Sterimol/B4: 7.46431	Sterimol/L: 13.6723

Surface and Volume Properties
Accessible surface: 479.259	Positive charged surface: 308.807	Negative charged surface: 170.451	Volume: 231.25
Hydrophobic surface: 352.689	Hydrophilic surface: 126.57

Pharmacophoric Properties
Hydrogen bond donors: 1	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.