MMsINC Database Search


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MMsINC code: MMs02585196

Type: Neutral
Formula: C₂₃H₂₀ClNO₄

SMILES:

Clc1cc(ccc1)CNC(=O)CCC=1C(Oc2c(cc3c(occ3C)c2)C=1C)=O

InChI:

InChI=1/C23H20ClNO4/c1-13-12-28-20-10-21-19(9-18(13)20)14(2)17(23(27)29-21)6-7-22(26)25-11-15-4-3-5-16(24)8-15/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2236 kcal/mol

Physical Properties
Molecular Weight: 409.869 g/mol	logS: -7.15539	SlogP: 5.45012	Reactive groups: 0

Topological Properties
Globularity: 0.0574572	Sterimol/B1: 3.37563	Sterimol/B2: 3.85001	Sterimol/B3: 4.09982
Sterimol/B4: 7.76048	Sterimol/L: 20.1069

Surface and Volume Properties
Accessible surface: 685.297	Positive charged surface: 350.975	Negative charged surface: 328.516	Volume: 378.5
Hydrophobic surface: 567.649	Hydrophilic surface: 117.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.