MMsINC Database Search


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MMsINC code: MMs00611832

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C23H23NO2/c1-16-11-12-19(13-17(16)2)26-15-18(25)14-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-13,18,25H,14-15H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3323 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -6.00549	SlogP: 5.11764	Reactive groups: 0

Topological Properties
Globularity: 0.0577168	Sterimol/B1: 3.15711	Sterimol/B2: 5.15749	Sterimol/B3: 5.89028
Sterimol/B4: 6.01805	Sterimol/L: 17.7158

Surface and Volume Properties
Accessible surface: 632.439	Positive charged surface: 361.217	Negative charged surface: 260.267	Volume: 355.375
Hydrophobic surface: 597.506	Hydrophilic surface: 34.933

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.