MMsINC Database Search


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MMsINC code: MMs00928862

Type: Neutral
Formula: C₂₃H₂₀O

SMILES:

O(Cc1cc2C3c4c(C(c2cc1)c1c3cccc1)cccc4)CC

InChI:

InChI=1/C23H20O/c1-2-24-14-15-11-12-20-21(13-15)23-18-9-5-3-7-16(18)22(20)17-8-4-6-10-19(17)23/h3-13,22-23H,2,14H2,1H3/t22-,23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.627 kcal/mol

Physical Properties
Molecular Weight: 312.412 g/mol	logS: -6.05497	SlogP: 5.4767	Reactive groups: 0

Topological Properties
Globularity: 0.16168	Sterimol/B1: 3.99094	Sterimol/B2: 4.92563	Sterimol/B3: 5.10709
Sterimol/B4: 5.69565	Sterimol/L: 15.582

Surface and Volume Properties
Accessible surface: 587.128	Positive charged surface: 368.359	Negative charged surface: 218.77	Volume: 322.875
Hydrophobic surface: 552.342	Hydrophilic surface: 34.786

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.