MMsINC Database Search


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MMsINC code: MMs02729207

Type: Neutral
Formula: C₂₂H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)C1c2c3cc(O)ccc3ccc2OC(N)=C1C(OCC)=O

InChI:

InChI=1/C22H18ClNO4/c1-2-27-22(26)20-18(13-3-7-14(23)8-4-13)19-16-11-15(25)9-5-12(16)6-10-17(19)28-21(20)24/h3-11,18,25H,2,24H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8143 kcal/mol

Physical Properties
Molecular Weight: 395.842 g/mol	logS: -6.89568	SlogP: 4.4565	Reactive groups: 0

Topological Properties
Globularity: 0.186416	Sterimol/B1: 3.77285	Sterimol/B2: 5.71014	Sterimol/B3: 5.73302
Sterimol/B4: 5.93311	Sterimol/L: 15.4831

Surface and Volume Properties
Accessible surface: 613.757	Positive charged surface: 336.405	Negative charged surface: 271.063	Volume: 355.625
Hydrophobic surface: 459.135	Hydrophilic surface: 154.622

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.