MMsINC Database Search


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MMsINC code: MMs02464250

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O1CC(O)C(O)C1c1[nH]c2CC(CC(=O)c2c1)(C)C

InChI:

InChI=1/C14H19NO4/c1-14(2)4-9-7(10(16)5-14)3-8(15-9)13-12(18)11(17)6-19-13/h3,11-13,15,17-18H,4-6H2,1-2H3/t11-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7068 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -1.59681	SlogP: 1.05837	Reactive groups: 0

Topological Properties
Globularity: 0.0994542	Sterimol/B1: 2.22136	Sterimol/B2: 4.03262	Sterimol/B3: 4.14553
Sterimol/B4: 4.90209	Sterimol/L: 14.008

Surface and Volume Properties
Accessible surface: 482.693	Positive charged surface: 356.981	Negative charged surface: 125.713	Volume: 250.75
Hydrophobic surface: 286.848	Hydrophilic surface: 195.845

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.