MMsINC Database Search


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MMsINC code: MMs02568366

Type: Neutral
Formula: C₂₅H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C=1Oc2c(cc(cc2)C)/C(=N/c2ccc(cc2)C(OCC)=O)/C=1

InChI:

InChI=1/C25H20ClNO3/c1-3-29-25(28)18-7-11-20(12-8-18)27-22-15-24(17-5-9-19(26)10-6-17)30-23-13-4-16(2)14-21(22)23/h4-15H,3H2,1-2H3/b27-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.995 kcal/mol

Physical Properties
Molecular Weight: 417.892 g/mol	logS: -8.38427	SlogP: 6.37942	Reactive groups: 0

Topological Properties
Globularity: 0.0447601	Sterimol/B1: 2.40471	Sterimol/B2: 5.1697	Sterimol/B3: 5.26765
Sterimol/B4: 9.34044	Sterimol/L: 18.4251

Surface and Volume Properties
Accessible surface: 716.426	Positive charged surface: 395.945	Negative charged surface: 320.481	Volume: 393.75
Hydrophobic surface: 645.098	Hydrophilic surface: 71.328

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.