MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03084007

Type: Neutral
Formula: C₂₁H₂₉NO₃

SMILES:

O(CC(=O)NCCC12CC3CC(C1)CC(C2)C3)c1ccc(OC)cc1

InChI:

InChI=1/C21H29NO3/c1-24-18-2-4-19(5-3-18)25-14-20(23)22-7-6-21-11-15-8-16(12-21)10-17(9-15)13-21/h2-5,15-17H,6-14H2,1H3,(H,22,23)/t15-,16+,17-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.069 kcal/mol

Physical Properties
Molecular Weight: 343.467 g/mol	logS: -6.51805	SlogP: 3.7967	Reactive groups: 0

Topological Properties
Globularity: 0.0323074	Sterimol/B1: 2.56245	Sterimol/B2: 3.6229	Sterimol/B3: 3.6267
Sterimol/B4: 5.74375	Sterimol/L: 20.6103

Surface and Volume Properties
Accessible surface: 625.057	Positive charged surface: 475.287	Negative charged surface: 149.77	Volume: 345.625
Hydrophobic surface: 553.406	Hydrophilic surface: 71.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.