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MMsINC code: MMs01533752

Type: Neutral
Formula: C₁₅H₁₅O₃-

SMILES:

o1c2c(cccc2)c(\C=C\C(=O)[O-])c1CCCC

InChI:

InChI=1/C15H16O3/c1-2-3-7-13-12(9-10-15(16)17)11-6-4-5-8-14(11)18-13/h4-6,8-10H,2-3,7H2,1H3,(H,16,17)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6001 kcal/mol

Physical Properties
Molecular Weight: 243.282 g/mol	logS: -5.11148	SlogP: 2.53847	Reactive groups: 0

Topological Properties
Globularity: 0.0611645	Sterimol/B1: 2.25731	Sterimol/B2: 4.21515	Sterimol/B3: 4.56925
Sterimol/B4: 7.4872	Sterimol/L: 14.1441

Surface and Volume Properties
Accessible surface: 491.94	Positive charged surface: 276.873	Negative charged surface: 209.66	Volume: 243.875
Hydrophobic surface: 352.757	Hydrophilic surface: 139.183

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

MMs01533753
ENAMINE-ZINC04205498