MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02604643

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₄

SMILES:

Clc1cc(Cl)cc2c1Oc1nc(C)c(cc1C2=O)C(OCC(C)C)=O

InChI:

InChI=1/C18H15Cl2NO4/c1-8(2)7-24-18(23)11-6-13-15(22)12-4-10(19)5-14(20)16(12)25-17(13)21-9(11)3/h4-6,8H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6903 kcal/mol

Physical Properties
Molecular Weight: 380.227 g/mol	logS: -5.95421	SlogP: 4.84632	Reactive groups: 0

Topological Properties
Globularity: 0.02077	Sterimol/B1: 2.24794	Sterimol/B2: 3.02219	Sterimol/B3: 3.18367
Sterimol/B4: 9.13744	Sterimol/L: 17.2772

Surface and Volume Properties
Accessible surface: 611.382	Positive charged surface: 307.738	Negative charged surface: 303.644	Volume: 324.375
Hydrophobic surface: 478.576	Hydrophilic surface: 132.806

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.