MMsINC Database Search


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MMsINC code: MMs01654813

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)CNCC(O)C

InChI:

InChI=1/C13H18Cl2N2O2/c1-9(18)7-16-8-13(19)17-5-4-10-2-3-11(14)6-12(10)15/h2-3,6,9,16,18H,4-5,7-8H2,1H3,(H,17,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0285 kcal/mol

Physical Properties
Molecular Weight: 305.205 g/mol	logS: -2.95267	SlogP: 1.62247	Reactive groups: 0

Topological Properties
Globularity: 0.0445279	Sterimol/B1: 3.45571	Sterimol/B2: 3.73791	Sterimol/B3: 3.82111
Sterimol/B4: 4.20615	Sterimol/L: 19.3872

Surface and Volume Properties
Accessible surface: 565.838	Positive charged surface: 319.517	Negative charged surface: 246.321	Volume: 276
Hydrophobic surface: 430.017	Hydrophilic surface: 135.821

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