MMsINC Database Search


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MMsINC code: MMs00870828

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O1c2c(-c3c(cccc3)C1=O)cc1c(OCN(C1)Cc1cc(OC)c(OC)cc1)c2C

InChI:

InChI=1/C25H23NO5/c1-15-23-17(11-20-18-6-4-5-7-19(18)25(27)31-24(15)20)13-26(14-30-23)12-16-8-9-21(28-2)22(10-16)29-3/h4-11H,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.888 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.49686	SlogP: 5.09672	Reactive groups: 0

Topological Properties
Globularity: 0.0713619	Sterimol/B1: 2.17865	Sterimol/B2: 4.02226	Sterimol/B3: 4.72111
Sterimol/B4: 8.33124	Sterimol/L: 20.2809

Surface and Volume Properties
Accessible surface: 686.575	Positive charged surface: 476	Negative charged surface: 200.724	Volume: 394.75
Hydrophobic surface: 586.902	Hydrophilic surface: 99.673

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.