MMsINC Database Search


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MMsINC code: MMs02874631

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

OC(=O)Cc1ccc(cc1)-c1ccccc1CCCO

InChI:

InChI=1/C17H18O3/c18-11-3-5-14-4-1-2-6-16(14)15-9-7-13(8-10-15)12-17(19)20/h1-2,4,6-10,18H,3,5,11-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4622 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.87639	SlogP: 2.90554	Reactive groups: 0

Topological Properties
Globularity: 0.101633	Sterimol/B1: 3.36866	Sterimol/B2: 3.41688	Sterimol/B3: 3.73609
Sterimol/B4: 8.52523	Sterimol/L: 14.6849

Surface and Volume Properties
Accessible surface: 516.246	Positive charged surface: 333.66	Negative charged surface: 180.06	Volume: 273.625
Hydrophobic surface: 369.261	Hydrophilic surface: 146.985

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02874632
PUBCHEM-ZINC02135069