MMsINC Database Search


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MMsINC code: MMs02691145

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C13H17NO3/c1-9(2)8-12(15)14-11-7-5-4-6-10(11)13(16)17-3/h4-7,9H,8H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6159 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -3.20827	SlogP: 2.4578	Reactive groups: 0

Topological Properties
Globularity: 0.0282742	Sterimol/B1: 2.5404	Sterimol/B2: 3.30694	Sterimol/B3: 4.72934
Sterimol/B4: 5.70779	Sterimol/L: 14.025

Surface and Volume Properties
Accessible surface: 480.084	Positive charged surface: 336.137	Negative charged surface: 143.947	Volume: 235.125
Hydrophobic surface: 382.122	Hydrophilic surface: 97.962

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.