MMsINC Database Search


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MMsINC code: MMs01399918

Type: Neutral
Formula: C₂₀H₁₄ClNO₅

SMILES:

Clc1cc([N+](=O)[O-])c(Oc2cc(OC)ccc2C(=O)c2ccccc2)cc1

InChI:

InChI=1/C20H14ClNO5/c1-26-15-8-9-16(20(23)13-5-3-2-4-6-13)19(12-15)27-18-10-7-14(21)11-17(18)22(24)25/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.748 kcal/mol

Physical Properties
Molecular Weight: 383.787 g/mol	logS: -6.8153	SlogP: 5.2801	Reactive groups: 0

Topological Properties
Globularity: 0.18961	Sterimol/B1: 3.75098	Sterimol/B2: 4.6867	Sterimol/B3: 5.69808
Sterimol/B4: 8.08195	Sterimol/L: 13.892

Surface and Volume Properties
Accessible surface: 602.034	Positive charged surface: 293.402	Negative charged surface: 308.632	Volume: 334.75
Hydrophobic surface: 500.774	Hydrophilic surface: 101.26

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.