MMsINC Database Search


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MMsINC code: MMs01556336

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H17NO5/c1-26-20(24)15-9-11-16(12-10-15)22-19(23)13-27-21(25)18-8-4-6-14-5-2-3-7-17(14)18/h2-12H,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.275 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -6.02265	SlogP: 3.4219	Reactive groups: 0

Topological Properties
Globularity: 0.00912183	Sterimol/B1: 2.43016	Sterimol/B2: 3.09891	Sterimol/B3: 4.41071
Sterimol/B4: 4.91407	Sterimol/L: 22.1573

Surface and Volume Properties
Accessible surface: 635.509	Positive charged surface: 385.845	Negative charged surface: 240.728	Volume: 337.75
Hydrophobic surface: 519.171	Hydrophilic surface: 116.338

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.