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MMsINC code: MMs02396735

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

OC1CCCCC1C(C(O)=O)c1ccccc1

InChI:

InChI=1/C14H18O3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-3,6-7,11-13,15H,4-5,8-9H2,(H,16,17)/t11-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5482 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -2.43347	SlogP: 2.4059	Reactive groups: 0

Topological Properties
Globularity: 0.171447	Sterimol/B1: 3.51834	Sterimol/B2: 3.70377	Sterimol/B3: 4.14966
Sterimol/B4: 6.22303	Sterimol/L: 12.2208

Surface and Volume Properties
Accessible surface: 436.677	Positive charged surface: 308.064	Negative charged surface: 128.613	Volume: 232.5
Hydrophobic surface: 333.782	Hydrophilic surface: 102.895

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

MMs02396736
NCID-ZINC04720846