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MMsINC code: MMs02261259

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O(C)c1ccc2c(cccc2)c1CCCC(O)=O

InChI:

InChI=1/C15H16O3/c1-18-14-10-9-11-5-2-3-6-12(11)13(14)7-4-8-15(16)17/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.152 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -3.4277	SlogP: 3.25567	Reactive groups: 0

Topological Properties
Globularity: 0.0833714	Sterimol/B1: 2.20003	Sterimol/B2: 3.00414	Sterimol/B3: 3.77707
Sterimol/B4: 9.51283	Sterimol/L: 13.4283

Surface and Volume Properties
Accessible surface: 477.53	Positive charged surface: 305.967	Negative charged surface: 161.586	Volume: 241.625
Hydrophobic surface: 376.811	Hydrophilic surface: 100.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

MMs02261260
NCID-ZINC01610435