MMsINC Database Search


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MMsINC code: MMs01243918

Type: Neutral
Formula: C₂₄H₁₉NO₆

SMILES:

O1c2cc(OC(=O)CCNC(OCc3ccccc3)=O)ccc2-c2c(cccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2581 kcal/mol

Physical Properties
Molecular Weight: 417.417 g/mol	logS: -6.93693	SlogP: 4.3745	Reactive groups: 0

Topological Properties
Globularity: 0.0208232	Sterimol/B1: 3.10635	Sterimol/B2: 3.90455	Sterimol/B3: 4.06233
Sterimol/B4: 4.81196	Sterimol/L: 24.7393

Surface and Volume Properties
Accessible surface: 722.797	Positive charged surface: 405.451	Negative charged surface: 307.566	Volume: 385.25
Hydrophobic surface: 557.456	Hydrophilic surface: 165.341

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.