MMsINC Database Search


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MMsINC code: MMs03211961

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₃

SMILES:

ClC1(C2=C(COC1=O)C(=O)N1C(=C2)c2nc3c(cc2C1)cccc3)CC

InChI:

InChI=1/C20H15ClN2O3/c1-2-20(21)14-8-16-17-12(7-11-5-3-4-6-15(11)22-17)9-23(16)18(24)13(14)10-26-19(20)25/h3-8H,2,9-10H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.695 kcal/mol

Physical Properties
Molecular Weight: 366.804 g/mol	logS: -5.38536	SlogP: 3.8588	Reactive groups: 0

Topological Properties
Globularity: 0.0291196	Sterimol/B1: 2.14352	Sterimol/B2: 2.48598	Sterimol/B3: 4.5717
Sterimol/B4: 7.80725	Sterimol/L: 16.1332

Surface and Volume Properties
Accessible surface: 568.459	Positive charged surface: 311.175	Negative charged surface: 251.326	Volume: 318.625
Hydrophobic surface: 375.051	Hydrophilic surface: 193.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.