MMsINC Database Search


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MMsINC code: MMs00873135

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2057 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.43938	SlogP: 4.2874	Reactive groups: 0

Topological Properties
Globularity: 0.0407781	Sterimol/B1: 2.53795	Sterimol/B2: 5.50824	Sterimol/B3: 5.90632
Sterimol/B4: 6.00472	Sterimol/L: 19.6563

Surface and Volume Properties
Accessible surface: 662.246	Positive charged surface: 399.612	Negative charged surface: 252.021	Volume: 365
Hydrophobic surface: 584.699	Hydrophilic surface: 77.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.