MMsINC Database Search


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MMsINC code: MMs00746353

Type: Neutral
Formula: C₁₇H₁₉ClO₃

SMILES:

Clc1cc(OCCCOc2ccc(cc2OC)C)ccc1

InChI:

InChI=1/C17H19ClO3/c1-13-7-8-16(17(11-13)19-2)21-10-4-9-20-15-6-3-5-14(18)12-15/h3,5-8,11-12H,4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.369 kcal/mol

Physical Properties
Molecular Weight: 306.789 g/mol	logS: -4.74034	SlogP: 4.50492	Reactive groups: 0

Topological Properties
Globularity: 0.00877502	Sterimol/B1: 2.37647	Sterimol/B2: 2.51216	Sterimol/B3: 3.20068
Sterimol/B4: 7.42087	Sterimol/L: 18.1379

Surface and Volume Properties
Accessible surface: 594.424	Positive charged surface: 365.734	Negative charged surface: 228.69	Volume: 296.625
Hydrophobic surface: 574.192	Hydrophilic surface: 20.232

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