MMsINC Database Search


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MMsINC code: MMs03725260

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

OC(=O)c1c(C(O)=O)c(n(CC)c1Cc1ccccc1)C

InChI:

InChI=1/C16H17NO4/c1-3-17-10(2)13(15(18)19)14(16(20)21)12(17)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0741 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -2.25736	SlogP: 3.06999	Reactive groups: 0

Topological Properties
Globularity: 0.211703	Sterimol/B1: 2.37154	Sterimol/B2: 2.54504	Sterimol/B3: 5.20136
Sterimol/B4: 8.1776	Sterimol/L: 12.5468

Surface and Volume Properties
Accessible surface: 502.308	Positive charged surface: 285.999	Negative charged surface: 216.309	Volume: 275.625
Hydrophobic surface: 314.614	Hydrophilic surface: 187.694

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

MMs03725261
PUBCHEM-ZINC06425761