MMsINC Database Search


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MMsINC code: MMs02557852

Type: Neutral
Formula: C₂₄H₁₄ClNO₃

SMILES:

Clc1cc2c(nc(cc2C(O)=O)-c2oc(cc2)-c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C24H14ClNO3/c25-15-8-9-20-18(12-15)19(24(27)28)13-21(26-20)23-11-10-22(29-23)17-7-3-5-14-4-1-2-6-16(14)17/h1-13H,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8114 kcal/mol

Physical Properties
Molecular Weight: 399.833 g/mol	logS: -8.9128	SlogP: 6.6666	Reactive groups: 0

Topological Properties
Globularity: 0.0442438	Sterimol/B1: 2.34259	Sterimol/B2: 3.12288	Sterimol/B3: 4.63353
Sterimol/B4: 7.39192	Sterimol/L: 18.7636

Surface and Volume Properties
Accessible surface: 644.311	Positive charged surface: 296.962	Negative charged surface: 330.584	Volume: 361
Hydrophobic surface: 532.89	Hydrophilic surface: 111.421

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

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Ions/Tautomers related molecules

MMs02557853
OTAVA-ZINC00952557