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MMsINC code: MMs01704265

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

Oc1cc(ccc1NC(=O)C1CC=CCC1C(O)=O)C

InChI:

InChI=1/C15H17NO4/c1-9-6-7-12(13(17)8-9)16-14(18)10-4-2-3-5-11(10)15(19)20/h2-3,6-8,10-11,17H,4-5H2,1H3,(H,16,18)(H,19,20)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6736 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -1.62624	SlogP: 2.30612	Reactive groups: 0

Topological Properties
Globularity: 0.10236	Sterimol/B1: 3.07096	Sterimol/B2: 3.95792	Sterimol/B3: 3.96779
Sterimol/B4: 5.77621	Sterimol/L: 13.1387

Surface and Volume Properties
Accessible surface: 487.046	Positive charged surface: 322.516	Negative charged surface: 164.53	Volume: 256.5
Hydrophobic surface: 335.026	Hydrophilic surface: 152.02

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01704266
ENAMINE-ZINC06847299