MMsINC Database Search


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MMsINC code: MMs00965436

Type: Neutral
Formula: C₂₄H₂₂ClNO₃

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OCC)=O)c2Cc2ccccc2)C1

InChI:

InChI=1/C24H22ClNO3/c1-2-29-24(28)23-18(12-15-8-4-3-5-9-15)22-20(26-23)13-16(14-21(22)27)17-10-6-7-11-19(17)25/h3-11,16,26H,2,12-14H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8703 kcal/mol

Physical Properties
Molecular Weight: 407.897 g/mol	logS: -5.45473	SlogP: 5.34824	Reactive groups: 0

Topological Properties
Globularity: 0.0881332	Sterimol/B1: 2.19983	Sterimol/B2: 3.53164	Sterimol/B3: 5.27679
Sterimol/B4: 11.1032	Sterimol/L: 16.7467

Surface and Volume Properties
Accessible surface: 670.265	Positive charged surface: 385.612	Negative charged surface: 284.653	Volume: 387.25
Hydrophobic surface: 567.767	Hydrophilic surface: 102.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.