MMsINC Database Search


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MMsINC code: MMs02577114

Type: Neutral
Formula: C₂₂H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)C(OC(C(=O)Nc1ccc(Oc2ccccc2)cc1)C)=O

InChI:

InChI=1/C22H18ClNO4/c1-15(27-22(26)16-7-9-17(23)10-8-16)21(25)24-18-11-13-20(14-12-18)28-19-5-3-2-4-6-19/h2-15H,1H3,(H,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.61 kcal/mol

Physical Properties
Molecular Weight: 395.842 g/mol	logS: -6.60725	SlogP: 5.3163	Reactive groups: 0

Topological Properties
Globularity: 0.0341806	Sterimol/B1: 2.20329	Sterimol/B2: 2.77291	Sterimol/B3: 5.04289
Sterimol/B4: 8.27628	Sterimol/L: 20.2367

Surface and Volume Properties
Accessible surface: 689.396	Positive charged surface: 346.104	Negative charged surface: 343.292	Volume: 364.875
Hydrophobic surface: 600.154	Hydrophilic surface: 89.242

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.