MMsINC Database Search


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MMsINC code: MMs00870787

Type: Neutral
Formula: C₂₃H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)CCN1Cc2c3OC(=O)c4c(-c3ccc2OC1)cccc4

InChI:

InChI=1/C23H18ClNO3/c24-16-7-5-15(6-8-16)11-12-25-13-20-21(27-14-25)10-9-18-17-3-1-2-4-19(17)23(26)28-22(18)20/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.711 kcal/mol

Physical Properties
Molecular Weight: 391.854 g/mol	logS: -7.03139	SlogP: 5.20057	Reactive groups: 0

Topological Properties
Globularity: 0.0288887	Sterimol/B1: 3.22404	Sterimol/B2: 3.75024	Sterimol/B3: 4.48323
Sterimol/B4: 5.50976	Sterimol/L: 20.5719

Surface and Volume Properties
Accessible surface: 637.471	Positive charged surface: 329.54	Negative charged surface: 297.24	Volume: 358.875
Hydrophobic surface: 554.15	Hydrophilic surface: 83.321

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.