MMsINC Database Search


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MMsINC code: MMs02604663

Type: Neutral
Formula: C₂₃H₁₈ClNO₄

SMILES:

Clc1cc2c(Oc3nc(C)c(cc3C2=O)C(OCCc2ccccc2)=O)cc1C

InChI:

InChI=1/C23H18ClNO4/c1-13-10-20-17(12-19(13)24)21(26)18-11-16(14(2)25-22(18)29-20)23(27)28-9-8-15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.862 kcal/mol

Physical Properties
Molecular Weight: 407.853 g/mol	logS: -6.47901	SlogP: 5.08801	Reactive groups: 0

Topological Properties
Globularity: 0.0227492	Sterimol/B1: 3.42614	Sterimol/B2: 3.93549	Sterimol/B3: 4.87596
Sterimol/B4: 6.59322	Sterimol/L: 21.5841

Surface and Volume Properties
Accessible surface: 671.801	Positive charged surface: 371.502	Negative charged surface: 300.299	Volume: 369.75
Hydrophobic surface: 581.035	Hydrophilic surface: 90.766

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: 1

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Ions/Tautomers related molecules: no related molecules available.