MMsINC Database Search


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MMsINC code: MMs01416235

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)NC(CC)C)=O

InChI:

InChI=1/C15H21NO5/c1-5-10(2)16-13(17)9-21-15(18)14-11(19-3)7-6-8-12(14)20-4/h6-8,10H,5,9H2,1-4H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4078 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -2.89613	SlogP: 1.7753	Reactive groups: 0

Topological Properties
Globularity: 0.0485197	Sterimol/B1: 3.36065	Sterimol/B2: 3.8035	Sterimol/B3: 4.28596
Sterimol/B4: 7.56126	Sterimol/L: 15.7564

Surface and Volume Properties
Accessible surface: 583.672	Positive charged surface: 427.701	Negative charged surface: 155.971	Volume: 289
Hydrophobic surface: 456.893	Hydrophilic surface: 126.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.