MMsINC Database Search


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MMsINC code: MMs00269002

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1c(cccc1C)C

InChI:

InChI=1/C23H23NO2/c1-16-8-7-9-17(2)23(16)26-15-18(25)14-24-21-12-5-3-10-19(21)20-11-4-6-13-22(20)24/h3-13,18,25H,14-15H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5597 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -5.37859	SlogP: 5.11764	Reactive groups: 0

Topological Properties
Globularity: 0.0269567	Sterimol/B1: 2.42782	Sterimol/B2: 3.39973	Sterimol/B3: 3.67846
Sterimol/B4: 8.51795	Sterimol/L: 16.7577

Surface and Volume Properties
Accessible surface: 617.18	Positive charged surface: 345.829	Negative charged surface: 259.436	Volume: 355.25
Hydrophobic surface: 590.36	Hydrophilic surface: 26.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.