MMsINC Database Search


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MMsINC code: MMs01975011

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₄

SMILES:

Clc1cc(Cl)cnc1Oc1ccc(OC(C(OC)=O)C)cc1

InChI:

InChI=1/C15H13Cl2NO4/c1-9(15(19)20-2)21-11-3-5-12(6-4-11)22-14-13(17)7-10(16)8-18-14/h3-9H,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3527 kcal/mol

Physical Properties
Molecular Weight: 342.178 g/mol	logS: -4.47505	SlogP: 4.121	Reactive groups: 0

Topological Properties
Globularity: 0.0582247	Sterimol/B1: 2.28398	Sterimol/B2: 2.77869	Sterimol/B3: 5.12602
Sterimol/B4: 6.66176	Sterimol/L: 17.042

Surface and Volume Properties
Accessible surface: 576.918	Positive charged surface: 312.389	Negative charged surface: 264.529	Volume: 289.625
Hydrophobic surface: 507.136	Hydrophilic surface: 69.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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.