MMsINC Database Search


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MMsINC code: MMs02123719

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O1CCC(OCc2cc(OC)ccc2)c2c1cccc2

InChI:

InChI=1/C17H18O3/c1-18-14-6-4-5-13(11-14)12-20-17-9-10-19-16-8-3-2-7-15(16)17/h2-8,11,17H,9-10,12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2699 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.72035	SlogP: 4.0975	Reactive groups: 0

Topological Properties
Globularity: 0.0550046	Sterimol/B1: 3.12049	Sterimol/B2: 3.69279	Sterimol/B3: 3.74758
Sterimol/B4: 5.93898	Sterimol/L: 15.1068

Surface and Volume Properties
Accessible surface: 522.138	Positive charged surface: 358.464	Negative charged surface: 163.674	Volume: 272
Hydrophobic surface: 494.166	Hydrophilic surface: 27.972

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.