MMsINC Database Search


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MMsINC code: MMs01440660

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1cc(C(OCC(=O)Nc2c(cccc2CC)CC)=O)c(OC)cc1

InChI:

InChI=1/C20H22ClNO4/c1-4-13-7-6-8-14(5-2)19(13)22-18(23)12-26-20(24)16-11-15(21)9-10-17(16)25-3/h6-11H,4-5,12H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.105 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -5.89909	SlogP: 4.26884	Reactive groups: 0

Topological Properties
Globularity: 0.0779318	Sterimol/B1: 2.47791	Sterimol/B2: 3.7658	Sterimol/B3: 5.03595
Sterimol/B4: 8.88852	Sterimol/L: 16.8949

Surface and Volume Properties
Accessible surface: 655.962	Positive charged surface: 396.515	Negative charged surface: 259.448	Volume: 355.125
Hydrophobic surface: 547.178	Hydrophilic surface: 108.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.