MMsINC Database Search


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MMsINC code: MMs00669939

Type: Neutral
Formula: C₂₁H₁₄ClNO₆

SMILES:

Clc1cc([N+](=O)[O-])ccc1Oc1cc(ccc1)C(Oc1ccccc1C(=O)C)=O

InChI:

InChI=1/C21H14ClNO6/c1-13(24)17-7-2-3-8-19(17)29-21(25)14-5-4-6-16(11-14)28-20-10-9-15(23(26)27)12-18(20)22/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.332 kcal/mol

Physical Properties
Molecular Weight: 411.797 g/mol	logS: -7.11844	SlogP: 5.4623	Reactive groups: 0

Topological Properties
Globularity: 0.0793742	Sterimol/B1: 2.84368	Sterimol/B2: 2.87115	Sterimol/B3: 6.00727
Sterimol/B4: 7.18356	Sterimol/L: 17.5849

Surface and Volume Properties
Accessible surface: 652.466	Positive charged surface: 287.069	Negative charged surface: 365.397	Volume: 352.625
Hydrophobic surface: 518.274	Hydrophilic surface: 134.192

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.