MMsINC Database Search


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MMsINC code: MMs01485028

Type: Neutral
Formula: C₂₂H₁₆ClNO₅

SMILES:

Clc1cc(C(OCC2=CC(Oc3c2c2c(cc3)cccc2)=O)=O)c(OC)cc1N

InChI:

InChI=1/C22H16ClNO5/c1-27-19-10-17(24)16(23)9-15(19)22(26)28-11-13-8-20(25)29-18-7-6-12-4-2-3-5-14(12)21(13)18/h2-10H,11,24H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.518 kcal/mol

Physical Properties
Molecular Weight: 409.825 g/mol	logS: -7.34009	SlogP: 4.2434	Reactive groups: 0

Topological Properties
Globularity: 0.0126704	Sterimol/B1: 2.44054	Sterimol/B2: 2.51516	Sterimol/B3: 3.08126
Sterimol/B4: 9.40636	Sterimol/L: 17.3544

Surface and Volume Properties
Accessible surface: 641.482	Positive charged surface: 343.439	Negative charged surface: 288.473	Volume: 360.125
Hydrophobic surface: 484.415	Hydrophilic surface: 157.067

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

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Ions/Tautomers related molecules: no related molecules available.