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MMsINC code: MMs00278336

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O(CCC)c1ccc(N2CC(CC2=O)C(O)=O)cc1

InChI:

InChI=1/C14H17NO4/c1-2-7-19-12-5-3-11(4-6-12)15-9-10(14(17)18)8-13(15)16/h3-6,10H,2,7-9H2,1H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.566 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -1.84342	SlogP: 1.9129	Reactive groups: 0

Topological Properties
Globularity: 0.017135	Sterimol/B1: 2.5808	Sterimol/B2: 3.10002	Sterimol/B3: 3.56695
Sterimol/B4: 4.91983	Sterimol/L: 18.0665

Surface and Volume Properties
Accessible surface: 507.028	Positive charged surface: 330.576	Negative charged surface: 176.452	Volume: 250.625
Hydrophobic surface: 348.73	Hydrophilic surface: 158.298

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00278337
ASINEX-ZINC02812078