MMsINC Database Search


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MMsINC code: MMs03176457

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C(=O)C(CNC(=O)C)(CO)c1ccccc1)CC

InChI:

InChI=1/C14H19NO4/c1-3-19-13(18)14(10-16,9-15-11(2)17)12-7-5-4-6-8-12/h4-8,16H,3,9-10H2,1-2H3,(H,15,17)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3013 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -1.8818	SlogP: 0.6159	Reactive groups: 0

Topological Properties
Globularity: 0.132292	Sterimol/B1: 3.23337	Sterimol/B2: 3.80452	Sterimol/B3: 3.82831
Sterimol/B4: 6.70675	Sterimol/L: 14.4201

Surface and Volume Properties
Accessible surface: 505.856	Positive charged surface: 327.923	Negative charged surface: 177.933	Volume: 259.25
Hydrophobic surface: 374.976	Hydrophilic surface: 130.88

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.