MMsINC Database Search


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MMsINC code: MMs02200768

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O(CCCCC)c1cc2c(-c3c(cc(OCCCCC)cc3)C2=NO)cc1

InChI:

InChI=1/C23H29NO3/c1-3-5-7-13-26-17-9-11-19-20-12-10-18(27-14-8-6-4-2)16-22(20)23(24-25)21(19)15-17/h9-12,15-16,25H,3-8,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5631 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -7.27339	SlogP: 6.0316	Reactive groups: 0

Topological Properties
Globularity: 0.00631434	Sterimol/B1: 2.18849	Sterimol/B2: 2.37726	Sterimol/B3: 2.37804
Sterimol/B4: 8.16565	Sterimol/L: 25.9783

Surface and Volume Properties
Accessible surface: 739.349	Positive charged surface: 511.081	Negative charged surface: 217.094	Volume: 386
Hydrophobic surface: 599.946	Hydrophilic surface: 139.403

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

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Ions/Tautomers related molecules: no related molecules available.