MMsINC Database Search


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MMsINC code: MMs00872768

Type: Neutral
Formula: C₂₀H₁₈ClNO₄

SMILES:

Clc1cc(ccc1)C(Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1)=O

InChI:

InChI=1/C20H18ClNO4/c1-4-25-20(24)18-12(2)22(3)17-9-8-15(11-16(17)18)26-19(23)13-6-5-7-14(21)10-13/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9229 kcal/mol

Physical Properties
Molecular Weight: 371.82 g/mol	logS: -5.43947	SlogP: 4.89522	Reactive groups: 0

Topological Properties
Globularity: 0.0710822	Sterimol/B1: 2.52837	Sterimol/B2: 3.60183	Sterimol/B3: 4.95456
Sterimol/B4: 10.2922	Sterimol/L: 16.4051

Surface and Volume Properties
Accessible surface: 649.783	Positive charged surface: 353.47	Negative charged surface: 291.355	Volume: 345.25
Hydrophobic surface: 557.654	Hydrophilic surface: 92.129

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

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Ions/Tautomers related molecules: no related molecules available.