MMsINC Database Search


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MMsINC code: MMs03080529

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C(=O)C)C1C(NCC1O)Cc1ccc(OC)cc1

InChI:

InChI=1/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7287 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -1.59906	SlogP: 0.50207	Reactive groups: 0

Topological Properties
Globularity: 0.0604521	Sterimol/B1: 2.4568	Sterimol/B2: 3.00429	Sterimol/B3: 3.75113
Sterimol/B4: 7.20846	Sterimol/L: 16.1923

Surface and Volume Properties
Accessible surface: 514.184	Positive charged surface: 368.42	Negative charged surface: 145.764	Volume: 261
Hydrophobic surface: 411.672	Hydrophilic surface: 102.512

Pharmacophoric Properties
Hydrogen bond donors: 2	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.