MMsINC Database Search


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MMsINC code: MMs01936623

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1cc2c(N(CC=C)C(=O)C2(O)CC(=O)c2ncccc2)cc1

InChI:

InChI=1/C18H15ClN2O3/c1-2-9-21-15-7-6-12(19)10-13(15)18(24,17(21)23)11-16(22)14-5-3-4-8-20-14/h2-8,10,24H,1,9,11H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4226 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -3.50731	SlogP: 3.0397	Reactive groups: 0

Topological Properties
Globularity: 0.126409	Sterimol/B1: 2.097	Sterimol/B2: 2.85863	Sterimol/B3: 5.24676
Sterimol/B4: 10.6964	Sterimol/L: 14.6027

Surface and Volume Properties
Accessible surface: 568.947	Positive charged surface: 305.174	Negative charged surface: 263.774	Volume: 307.5
Hydrophobic surface: 432.342	Hydrophilic surface: 136.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.