MMsINC Database Search


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MMsINC code: MMs02551551

Type: Neutral
Formula: C₁₄H₉ClN₂O₄

SMILES:

Clc1ccc([N+](=O)[O-])cc1C1Oc2c(cccc2)C(=O)N1

InChI:

InChI=1/C14H9ClN2O4/c15-11-6-5-8(17(19)20)7-10(11)14-16-13(18)9-3-1-2-4-12(9)21-14/h1-7,14H,(H,16,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8865 kcal/mol

Physical Properties
Molecular Weight: 304.689 g/mol	logS: -4.90338	SlogP: 3.1647	Reactive groups: 0

Topological Properties
Globularity: 0.377002	Sterimol/B1: 3.14905	Sterimol/B2: 4.16295	Sterimol/B3: 5.69487
Sterimol/B4: 6.3394	Sterimol/L: 10.8554

Surface and Volume Properties
Accessible surface: 468.458	Positive charged surface: 189.53	Negative charged surface: 278.928	Volume: 249
Hydrophobic surface: 312.771	Hydrophilic surface: 155.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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.