MMsINC Database Search


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MMsINC code: MMs01616202

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₅

SMILES:

Clc1cc(C)c(OC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C17H15ClN2O5/c1-11-10-13(18)4-7-15(11)25-16(21)8-9-19-17(22)12-2-5-14(6-3-12)20(23)24/h2-7,10H,8-9H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1973 kcal/mol

Physical Properties
Molecular Weight: 362.769 g/mol	logS: -5.23842	SlogP: 3.28212	Reactive groups: 0

Topological Properties
Globularity: 0.0456955	Sterimol/B1: 2.26254	Sterimol/B2: 2.48332	Sterimol/B3: 4.57339
Sterimol/B4: 5.39878	Sterimol/L: 21.4265

Surface and Volume Properties
Accessible surface: 609.337	Positive charged surface: 271.891	Negative charged surface: 337.446	Volume: 313.125
Hydrophobic surface: 456.468	Hydrophilic surface: 152.869

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.