MMsINC Database Search


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MMsINC code: MMs01403410

Type: Neutral
Formula: C₁₈H₁₅ClO₃

SMILES:

ClC=1C(Oc2c(ccc(OCc3ccc(cc3)C)c2)C=1C)=O

InChI:

InChI=1/C18H15ClO3/c1-11-3-5-13(6-4-11)10-21-14-7-8-15-12(2)17(19)18(20)22-16(15)9-14/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2584 kcal/mol

Physical Properties
Molecular Weight: 314.768 g/mol	logS: -5.91098	SlogP: 4.83812	Reactive groups: 0

Topological Properties
Globularity: 0.0375218	Sterimol/B1: 3.61745	Sterimol/B2: 3.61826	Sterimol/B3: 4.18356
Sterimol/B4: 4.525	Sterimol/L: 18.5506

Surface and Volume Properties
Accessible surface: 552.808	Positive charged surface: 280.874	Negative charged surface: 271.933	Volume: 292.625
Hydrophobic surface: 485.436	Hydrophilic surface: 67.372

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.