MMsINC Database Search


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MMsINC code: MMs01440601

Type: Neutral
Formula: C₂₄H₁₉NO₆

SMILES:

O(Cc1ccccc1)c1ccc(OCC(OCN2C(=O)c3c(cccc3)C2=O)=O)cc1

InChI:

InChI=1/C24H19NO6/c26-22(31-16-25-23(27)20-8-4-5-9-21(20)24(25)28)15-30-19-12-10-18(11-13-19)29-14-17-6-2-1-3-7-17/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.259 kcal/mol

Physical Properties
Molecular Weight: 417.417 g/mol	logS: -5.7114	SlogP: 3.7077	Reactive groups: 1

Topological Properties
Globularity: 0.0388375	Sterimol/B1: 3.57322	Sterimol/B2: 4.16352	Sterimol/B3: 4.96676
Sterimol/B4: 5.74047	Sterimol/L: 22.4506

Surface and Volume Properties
Accessible surface: 719.33	Positive charged surface: 410.422	Negative charged surface: 308.908	Volume: 384.125
Hydrophobic surface: 587.209	Hydrophilic surface: 132.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.