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MMsINC code: MMs01704257

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6997 kcal/mol

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

Topological Properties
Globularity: 0.168178	Sterimol/B1: 3.40592	Sterimol/B2: 4.1611	Sterimol/B3: 4.6158
Sterimol/B4: 5.23159	Sterimol/L: 13.0852

Surface and Volume Properties
Accessible surface: 494.783	Positive charged surface: 322.217	Negative charged surface: 172.565	Volume: 257.625
Hydrophobic surface: 328.21	Hydrophilic surface: 166.573

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

MMs01704258
ENAMINE-ZINC06847293