MMsINC Database Search


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MMsINC code: MMs01480624

Type: Neutral
Formula: C₁₈H₁₆ClNO₅

SMILES:

Clc1ccccc1C(OCC(=O)Nc1ccccc1C(OCC)=O)=O

InChI:

InChI=1/C18H16ClNO5/c1-2-24-18(23)13-8-4-6-10-15(13)20-16(21)11-25-17(22)12-7-3-5-9-14(12)19/h3-10H,2,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5391 kcal/mol

Physical Properties
Molecular Weight: 361.781 g/mol	logS: -5.20627	SlogP: 3.3122	Reactive groups: 0

Topological Properties
Globularity: 0.0274345	Sterimol/B1: 2.48542	Sterimol/B2: 2.57071	Sterimol/B3: 4.17117
Sterimol/B4: 8.52444	Sterimol/L: 18.8503

Surface and Volume Properties
Accessible surface: 628.867	Positive charged surface: 358.189	Negative charged surface: 270.678	Volume: 322.625
Hydrophobic surface: 514.019	Hydrophilic surface: 114.848

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.