MMsINC Database Search


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MMsINC code: MMs00988606

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₄

SMILES:

Clc1ccccc1-c1oc(C)c(n1)Cn1c2c(occ2)cc1C(OC)=O

InChI:

InChI=1/C19H15ClN2O4/c1-11-14(21-18(26-11)12-5-3-4-6-13(12)20)10-22-15-7-8-25-17(15)9-16(22)19(23)24-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4376 kcal/mol

Physical Properties
Molecular Weight: 370.792 g/mol	logS: -6.13958	SlogP: 4.95242	Reactive groups: 0

Topological Properties
Globularity: 0.13768	Sterimol/B1: 2.42408	Sterimol/B2: 2.56443	Sterimol/B3: 5.35545
Sterimol/B4: 9.19802	Sterimol/L: 14.9074

Surface and Volume Properties
Accessible surface: 555.934	Positive charged surface: 313.916	Negative charged surface: 242.017	Volume: 327.5
Hydrophobic surface: 476.48	Hydrophilic surface: 79.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.