MMsINC Database Search


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MMsINC code: MMs02935562

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(cc1OC)C=O

InChI:

InChI=1/C23H21NO4/c1-27-23-12-16(14-25)10-11-22(23)28-15-17(26)13-24-20-8-4-2-6-18(20)19-7-3-5-9-21(19)24/h2-12,14,17,26H,13,15H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.317 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.11414	SlogP: 4.3219	Reactive groups: 1

Topological Properties
Globularity: 0.101821	Sterimol/B1: 2.49552	Sterimol/B2: 5.79612	Sterimol/B3: 6.10354
Sterimol/B4: 7.48311	Sterimol/L: 17.8049

Surface and Volume Properties
Accessible surface: 658.58	Positive charged surface: 400.38	Negative charged surface: 245.737	Volume: 364.875
Hydrophobic surface: 553.905	Hydrophilic surface: 104.675

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