MMsINC Database Search


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MMsINC code: MMs03073411

Type: Neutral
Formula: C₂₀H₂₀Cl₂FNO₃

SMILES:

Clc1cc(ccc1Cl)C(N1CCC(CC1)C(O)=O)c1cc(F)c(OC)cc1

InChI:

InChI=1/C20H20Cl2FNO3/c1-27-18-5-3-14(11-17(18)23)19(13-2-4-15(21)16(22)10-13)24-8-6-12(7-9-24)20(25)26/h2-5,10-12,19H,6-9H2,1H3,(H,25,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8301 kcal/mol

Physical Properties
Molecular Weight: 412.288 g/mol	logS: -5.14287	SlogP: 5.1226	Reactive groups: 0

Topological Properties
Globularity: 0.146834	Sterimol/B1: 2.82115	Sterimol/B2: 3.81687	Sterimol/B3: 4.92197
Sterimol/B4: 10.6748	Sterimol/L: 15.2778

Surface and Volume Properties
Accessible surface: 629.469	Positive charged surface: 346.576	Negative charged surface: 282.893	Volume: 357.625
Hydrophobic surface: 530.074	Hydrophilic surface: 99.395

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.