MMsINC Database Search


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MMsINC code: MMs01588620

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1OC(C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C16H14ClNO4/c1-10-3-5-12(6-4-10)16(19)11(2)22-15-8-7-13(18(20)21)9-14(15)17/h3-9,11H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6688 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -5.86016	SlogP: 4.20682	Reactive groups: 0

Topological Properties
Globularity: 0.0538495	Sterimol/B1: 2.31457	Sterimol/B2: 3.2131	Sterimol/B3: 4.55133
Sterimol/B4: 6.39276	Sterimol/L: 17.0406

Surface and Volume Properties
Accessible surface: 540.431	Positive charged surface: 227.92	Negative charged surface: 312.512	Volume: 283.25
Hydrophobic surface: 407.1	Hydrophilic surface: 133.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.