MMsINC Database Search


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MMsINC code: MMs01815497

Type: Neutral
Formula: C₂₃H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccccc1C(OC(C(=O)c1ccccc1)C)=O

InChI:

InChI=1/C23H18ClNO4/c1-15(21(26)16-7-3-2-4-8-16)29-23(28)19-9-5-6-10-20(19)25-22(27)17-11-13-18(24)14-12-17/h2-15H,1H3,(H,25,27)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.11 kcal/mol

Physical Properties
Molecular Weight: 407.853 g/mol	logS: -6.89735	SlogP: 5.0205	Reactive groups: 0

Topological Properties
Globularity: 0.0450747	Sterimol/B1: 2.07901	Sterimol/B2: 4.96817	Sterimol/B3: 7.08111
Sterimol/B4: 7.70528	Sterimol/L: 17.4925

Surface and Volume Properties
Accessible surface: 681.07	Positive charged surface: 328.965	Negative charged surface: 352.104	Volume: 373
Hydrophobic surface: 580.645	Hydrophilic surface: 100.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.