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MMsINC code: MMs02386381

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O=C1c2c(CC(C)C1CC(O)=O)cccc2

InChI:

InChI=1/C13H14O3/c1-8-6-9-4-2-3-5-10(9)13(16)11(8)7-12(14)15/h2-5,8,11H,6-7H2,1H3,(H,14,15)/t8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6396 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -2.53834	SlogP: 2.15237	Reactive groups: 0

Topological Properties
Globularity: 0.187444	Sterimol/B1: 2.53892	Sterimol/B2: 3.3548	Sterimol/B3: 3.78222
Sterimol/B4: 7.05452	Sterimol/L: 10.5732

Surface and Volume Properties
Accessible surface: 407.926	Positive charged surface: 244.138	Negative charged surface: 163.788	Volume: 210.875
Hydrophobic surface: 270.193	Hydrophilic surface: 137.733

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02386382
NCID-ZINC04416611