MMsINC Database Search


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MMsINC code: MMs00305747

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂

SMILES:

Clc1c(n(nc1C)Cc1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C13H13ClN2O2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(6-4-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8078 kcal/mol

Physical Properties
Molecular Weight: 264.712 g/mol	logS: -2.8133	SlogP: 3.16624	Reactive groups: 0

Topological Properties
Globularity: 0.134844	Sterimol/B1: 2.4643	Sterimol/B2: 3.19282	Sterimol/B3: 4.91558
Sterimol/B4: 6.53207	Sterimol/L: 13.8465

Surface and Volume Properties
Accessible surface: 477.148	Positive charged surface: 257.445	Negative charged surface: 219.703	Volume: 242.375
Hydrophobic surface: 351.827	Hydrophilic surface: 125.321

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00305748
ASINEX-ZINC04124631