MMsINC Database Search


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MMsINC code: MMs00946618

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1cc(ccc1)CNC(=O)CCC=1C(Oc2c(ccc(O)c2C)C=1C)=O

InChI:

InChI=1/C21H20ClNO4/c1-12-16-6-8-18(24)13(2)20(16)27-21(26)17(12)7-9-19(25)23-11-14-4-3-5-15(22)10-14/h3-6,8,10,24H,7,9,11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7592 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -5.34811	SlogP: 4.40952	Reactive groups: 0

Topological Properties
Globularity: 0.0643706	Sterimol/B1: 2.15541	Sterimol/B2: 3.64832	Sterimol/B3: 5.24878
Sterimol/B4: 6.90342	Sterimol/L: 19.2779

Surface and Volume Properties
Accessible surface: 652.97	Positive charged surface: 356.012	Negative charged surface: 296.958	Volume: 354.875
Hydrophobic surface: 511.791	Hydrophilic surface: 141.179

Pharmacophoric Properties
Hydrogen bond donors: 2	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.