MMsINC Database Search


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MMsINC code: MMs02299523

Type: Neutral
Formula: C₂₃H₁₃Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1Cn1c2c(c3cc(O)ccc13)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C23H13Cl2NO3/c24-13-6-5-12(18(25)9-13)11-26-19-8-7-14(27)10-17(19)20-21(26)23(29)16-4-2-1-3-15(16)22(20)28/h1-10,27H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0007 kcal/mol

Physical Properties
Molecular Weight: 422.267 g/mol	logS: -7.09636	SlogP: 5.7438	Reactive groups: 0

Topological Properties
Globularity: 0.103185	Sterimol/B1: 4.2167	Sterimol/B2: 4.27252	Sterimol/B3: 6.02794
Sterimol/B4: 7.17469	Sterimol/L: 14.8292

Surface and Volume Properties
Accessible surface: 602.102	Positive charged surface: 254.549	Negative charged surface: 341.894	Volume: 361.5
Hydrophobic surface: 484.218	Hydrophilic surface: 117.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.