MMsINC Database Search


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MMsINC code: MMs01354087

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

o1cccc1CNC(=O)COC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H17NO4/c1-11-6-12(2)8-13(7-11)16(19)21-10-15(18)17-9-14-4-3-5-20-14/h3-8H,9-10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6615 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -4.40649	SlogP: 2.63604	Reactive groups: 0

Topological Properties
Globularity: 0.0187325	Sterimol/B1: 1.98909	Sterimol/B2: 2.99626	Sterimol/B3: 3.49097
Sterimol/B4: 7.08051	Sterimol/L: 18.6183

Surface and Volume Properties
Accessible surface: 572.031	Positive charged surface: 335.276	Negative charged surface: 236.754	Volume: 278.625
Hydrophobic surface: 464.526	Hydrophilic surface: 107.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.