MMsINC Database Search


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MMsINC code: MMs02259312

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

OC(CCC)CC(=O)NC(CO)c1ccccc1

InChI:

InChI=1/C14H21NO3/c1-2-6-12(17)9-14(18)15-13(10-16)11-7-4-3-5-8-11/h3-5,7-8,12-13,16-17H,2,6,9-10H2,1H3,(H,15,18)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8291 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.05205	SlogP: 1.4828	Reactive groups: 0

Topological Properties
Globularity: 0.0687083	Sterimol/B1: 2.8785	Sterimol/B2: 3.45799	Sterimol/B3: 3.78351
Sterimol/B4: 5.11903	Sterimol/L: 16.7397

Surface and Volume Properties
Accessible surface: 518.76	Positive charged surface: 364.924	Negative charged surface: 153.836	Volume: 260.5
Hydrophobic surface: 388.686	Hydrophilic surface: 130.074

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.