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MMsINC code: MMs02144678

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CCC(O)=O

InChI:

InChI=1/C16H16O3/c17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h1-7,9-10H,8,11-12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5734 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.11595	SlogP: 3.54917	Reactive groups: 0

Topological Properties
Globularity: 0.0479143	Sterimol/B1: 3.55854	Sterimol/B2: 3.57395	Sterimol/B3: 3.72792
Sterimol/B4: 3.83345	Sterimol/L: 18.2069

Surface and Volume Properties
Accessible surface: 523.475	Positive charged surface: 302.927	Negative charged surface: 220.548	Volume: 256.5
Hydrophobic surface: 412.827	Hydrophilic surface: 110.648

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

MMs02144679
MAYBRIDGE-ZINC00163985