MMsINC Database Search


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MMsINC code: MMs01683313

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

o1c2CCCCc2c2cc(OCC(=O)c3cc(n(CC=C)c3C)C)ccc12

InChI:

InChI=1/C23H25NO3/c1-4-11-24-15(2)12-19(16(24)3)21(25)14-26-17-9-10-23-20(13-17)18-7-5-6-8-22(18)27-23/h4,9-10,12-13H,1,5-8,11,14H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8491 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -5.52889	SlogP: 5.44398	Reactive groups: 0

Topological Properties
Globularity: 0.0162923	Sterimol/B1: 2.32004	Sterimol/B2: 2.92288	Sterimol/B3: 3.822
Sterimol/B4: 6.88173	Sterimol/L: 20.9157

Surface and Volume Properties
Accessible surface: 665.386	Positive charged surface: 434.45	Negative charged surface: 225.125	Volume: 370.375
Hydrophobic surface: 556.701	Hydrophilic surface: 108.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.