MMsINC Database Search


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MMsINC code: MMs02630287

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)N(CC)CC

InChI:

InChI=1/C13H17NO3/c1-4-14(5-2)13(16)11-6-8-12(9-7-11)17-10(3)15/h6-9H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.509 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.43296	SlogP: 2.0939	Reactive groups: 0

Topological Properties
Globularity: 0.0688885	Sterimol/B1: 2.42068	Sterimol/B2: 3.10168	Sterimol/B3: 4.1361
Sterimol/B4: 5.64656	Sterimol/L: 14.8993

Surface and Volume Properties
Accessible surface: 473.931	Positive charged surface: 298.262	Negative charged surface: 175.669	Volume: 236.125
Hydrophobic surface: 359.823	Hydrophilic surface: 114.108

Pharmacophoric Properties
Hydrogen bond donors: 0	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.