MMsINC Database Search


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MMsINC code: MMs03644107

Type: Neutral
Formula: C₂₀H₂₁Cl₂NO₃

SMILES:

Clc1cc(C(N2CCC(CC2)C(O)=O)c2cc(Cl)ccc2)c(OC)cc1

InChI:

InChI=1/C20H21Cl2NO3/c1-26-18-6-5-16(22)12-17(18)19(14-3-2-4-15(21)11-14)23-9-7-13(8-10-23)20(24)25/h2-6,11-13,19H,7-10H2,1H3,(H,24,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7569 kcal/mol

Physical Properties
Molecular Weight: 394.298 g/mol	logS: -4.84789	SlogP: 4.9835	Reactive groups: 0

Topological Properties
Globularity: 0.206237	Sterimol/B1: 2.38576	Sterimol/B2: 3.94015	Sterimol/B3: 7.3291
Sterimol/B4: 7.73195	Sterimol/L: 14.5753

Surface and Volume Properties
Accessible surface: 615.215	Positive charged surface: 347.81	Negative charged surface: 267.405	Volume: 356.125
Hydrophobic surface: 524.49	Hydrophilic surface: 90.725

Pharmacophoric Properties
Hydrogen bond donors: 2	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.