MMsINC Database Search


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MMsINC code: MMs01790545

Type: Neutral
Formula: C₂₃H₂₀ClNO₄

SMILES:

Clc1cc2c(OC(=O)C(C)=C2C)cc1OCC(=O)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C23H20ClNO4/c1-12-13(2)23(27)29-20-10-21(17(24)9-16(12)20)28-11-19(26)22-14(3)25(4)18-8-6-5-7-15(18)22/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.494 kcal/mol

Physical Properties
Molecular Weight: 409.869 g/mol	logS: -6.49957	SlogP: 5.47342	Reactive groups: 0

Topological Properties
Globularity: 0.00684647	Sterimol/B1: 2.50685	Sterimol/B2: 2.52815	Sterimol/B3: 4.97482
Sterimol/B4: 7.12744	Sterimol/L: 18.2109

Surface and Volume Properties
Accessible surface: 655.79	Positive charged surface: 350.633	Negative charged surface: 300.078	Volume: 375.5
Hydrophobic surface: 559.867	Hydrophilic surface: 95.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.