MMsINC Database Search


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MMsINC code: MMs00265205

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O1c2c(cccc2)C(=O)NC1c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C17H17NO5/c1-20-13-8-10(9-14(21-2)15(13)22-3)17-18-16(19)11-6-4-5-7-12(11)23-17/h4-9,17H,1-3H3,(H,18,19)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4955 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.53	SlogP: 2.6289	Reactive groups: 0

Topological Properties
Globularity: 0.279218	Sterimol/B1: 2.53361	Sterimol/B2: 4.52506	Sterimol/B3: 4.72831
Sterimol/B4: 7.37882	Sterimol/L: 12.8489

Surface and Volume Properties
Accessible surface: 531.017	Positive charged surface: 398.718	Negative charged surface: 132.299	Volume: 291.25
Hydrophobic surface: 433.707	Hydrophilic surface: 97.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.