MMsINC Database Search


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MMsINC code: MMs00668629

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)COC(=O)CCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H17Cl2NO3/c1-12-2-5-14(6-3-12)21-17(22)8-9-18(23)24-11-13-4-7-15(19)16(20)10-13/h2-7,10H,8-9,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.581 kcal/mol

Physical Properties
Molecular Weight: 366.244 g/mol	logS: -5.46938	SlogP: 5.03032	Reactive groups: 1

Topological Properties
Globularity: 0.0298931	Sterimol/B1: 3.04051	Sterimol/B2: 3.62746	Sterimol/B3: 4.31129
Sterimol/B4: 5.36433	Sterimol/L: 21.0877

Surface and Volume Properties
Accessible surface: 649.061	Positive charged surface: 330.811	Negative charged surface: 318.25	Volume: 327.375
Hydrophobic surface: 561.758	Hydrophilic surface: 87.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.