MMsINC Database Search


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MMsINC code: MMs02834420

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

ClC1=C(Nc2ccc(cc2)C(C)C)C(=O)N(C1=O)c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C21H19ClN2O4/c1-12(2)13-7-9-15(10-8-13)23-18-17(22)19(25)24(20(18)26)16-6-4-5-14(11-16)21(27)28-3/h4-12,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.869 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -6.89622	SlogP: 4.1412	Reactive groups: 1

Topological Properties
Globularity: 0.0437334	Sterimol/B1: 2.3647	Sterimol/B2: 2.9819	Sterimol/B3: 4.3349
Sterimol/B4: 8.52056	Sterimol/L: 19.8578

Surface and Volume Properties
Accessible surface: 657.708	Positive charged surface: 376.504	Negative charged surface: 281.204	Volume: 362.75
Hydrophobic surface: 504.38	Hydrophilic surface: 153.328

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.