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MMsINC code: MMs02485408

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

OC1(CCC=CC1)C(O)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H18O4/c16-13(15(19)9-5-2-6-10-15)12(14(17)18)11-7-3-1-4-8-11/h1-5,7-8,12-13,16,19H,6,9-10H2,(H,17,18)/t12-,13+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6219 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -1.5055	SlogP: 1.6869	Reactive groups: 0

Topological Properties
Globularity: 0.214389	Sterimol/B1: 2.45141	Sterimol/B2: 3.57768	Sterimol/B3: 3.93876
Sterimol/B4: 7.74231	Sterimol/L: 11.0286

Surface and Volume Properties
Accessible surface: 451.881	Positive charged surface: 284.14	Negative charged surface: 167.741	Volume: 250.75
Hydrophobic surface: 286.91	Hydrophilic surface: 164.971

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02485409
NCID-ZINC05664855