MMsINC Database Search


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MMsINC code: MMs00865541

Type: Neutral
Formula: C₂₃H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)-c1cc2n(Cc3occc3)c(C)c(c2cc1O)C(OCC)=O

InChI:

InChI=1/C23H20ClNO4/c1-3-28-23(27)22-14(2)25(13-17-5-4-10-29-17)20-11-18(21(26)12-19(20)22)15-6-8-16(24)9-7-15/h4-12,26H,3,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.399 kcal/mol

Physical Properties
Molecular Weight: 409.869 g/mol	logS: -6.90931	SlogP: 6.06012	Reactive groups: 0

Topological Properties
Globularity: 0.12608	Sterimol/B1: 2.62896	Sterimol/B2: 2.75627	Sterimol/B3: 5.23545
Sterimol/B4: 9.25136	Sterimol/L: 18.1366

Surface and Volume Properties
Accessible surface: 684.818	Positive charged surface: 351.523	Negative charged surface: 325.257	Volume: 382.5
Hydrophobic surface: 569.172	Hydrophilic surface: 115.646

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.