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MMsINC code: MMs02364552

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O=C1CCCC1(CCC(O)=O)c1ccccc1

InChI:

InChI=1/C14H16O3/c15-12-7-4-9-14(12,10-8-13(16)17)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3401 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -2.01421	SlogP: 2.5422	Reactive groups: 0

Topological Properties
Globularity: 0.339462	Sterimol/B1: 2.25121	Sterimol/B2: 3.63129	Sterimol/B3: 3.99167
Sterimol/B4: 8.29395	Sterimol/L: 10.7226

Surface and Volume Properties
Accessible surface: 439.858	Positive charged surface: 268.105	Negative charged surface: 171.753	Volume: 227.5
Hydrophobic surface: 316.594	Hydrophilic surface: 123.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02364553
NCID-ZINC01755863