MMsINC Database Search


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MMsINC code: MMs01790223

Type: Neutral
Formula: C₂₀H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)CN1Cc2c3OC(=O)C(C)=C(c3ccc2OC1)C

InChI:

InChI=1/C20H18ClNO3/c1-12-13(2)20(23)25-19-16(12)7-8-18-17(19)10-22(11-24-18)9-14-3-5-15(21)6-4-14/h3-8H,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2317 kcal/mol

Physical Properties
Molecular Weight: 355.821 g/mol	logS: -5.39671	SlogP: 4.9373	Reactive groups: 0

Topological Properties
Globularity: 0.0480645	Sterimol/B1: 3.52825	Sterimol/B2: 3.70556	Sterimol/B3: 3.89663
Sterimol/B4: 6.12837	Sterimol/L: 18.3204

Surface and Volume Properties
Accessible surface: 588.077	Positive charged surface: 325.445	Negative charged surface: 262.632	Volume: 326.125
Hydrophobic surface: 504.361	Hydrophilic surface: 83.716

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.