MMsINC Database Search


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MMsINC code: MMs03070119

Type: Neutral
Formula: C₁₉H₁₈Cl₃NO₂

SMILES:

Clc1cc(Cl)ccc1C(N1CCCCC1C(O)=O)c1ccc(Cl)cc1

InChI:

InChI=1/C19H18Cl3NO2/c20-13-6-4-12(5-7-13)18(15-9-8-14(21)11-16(15)22)23-10-2-1-3-17(23)19(24)25/h4-9,11,17-18H,1-3,10H2,(H,24,25)/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3585 kcal/mol

Physical Properties
Molecular Weight: 398.717 g/mol	logS: -5.97709	SlogP: 5.7708	Reactive groups: 0

Topological Properties
Globularity: 0.324741	Sterimol/B1: 3.69861	Sterimol/B2: 4.34133	Sterimol/B3: 5.22748
Sterimol/B4: 8.86425	Sterimol/L: 13.2979

Surface and Volume Properties
Accessible surface: 579.715	Positive charged surface: 267.826	Negative charged surface: 311.89	Volume: 342.375
Hydrophobic surface: 515.747	Hydrophilic surface: 63.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.