MMsINC Database Search


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MMsINC code: MMs01281714

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)COC(=O)CCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C25H25NO5/c1-29-22-12-7-19(8-13-22)9-16-25(28)31-18-24(27)26-21-10-14-23(15-11-21)30-17-20-5-3-2-4-6-20/h2-8,10-15H,9,16-18H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.776 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -5.57509	SlogP: 4.65507	Reactive groups: 1

Topological Properties
Globularity: 0.0214629	Sterimol/B1: 2.17413	Sterimol/B2: 2.6386	Sterimol/B3: 4.74549
Sterimol/B4: 7.13394	Sterimol/L: 26.3546

Surface and Volume Properties
Accessible surface: 778.685	Positive charged surface: 494.932	Negative charged surface: 283.753	Volume: 409.5
Hydrophobic surface: 670.644	Hydrophilic surface: 108.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.