MMsINC Database Search


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MMsINC code: MMs02746615

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(ccc1OC(=O)c1cc([N+](=O)[O-])ccc1)C(C)(C)C

InChI:

InChI=1/C17H16ClNO4/c1-17(2,3)12-7-8-15(14(18)10-12)23-16(20)11-5-4-6-13(9-11)19(21)22/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.516 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -7.04304	SlogP: 4.7649	Reactive groups: 0

Topological Properties
Globularity: 0.0607986	Sterimol/B1: 2.62105	Sterimol/B2: 3.43284	Sterimol/B3: 5.46759
Sterimol/B4: 5.61497	Sterimol/L: 17.3468

Surface and Volume Properties
Accessible surface: 560.749	Positive charged surface: 253.191	Negative charged surface: 307.558	Volume: 300.75
Hydrophobic surface: 397.926	Hydrophilic surface: 162.823

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.