MMsINC Database Search


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MMsINC code: MMs03171343

Type: Neutral
Formula: C₂₃H₂₈O₂

SMILES:

OC1CCCCc2ccc(Cc3ccc(CCCCC1=O)cc3)cc2

InChI:

InChI=1/C23H28O2/c24-22-7-3-1-5-18-9-13-20(14-10-18)17-21-15-11-19(12-16-21)6-2-4-8-23(22)25/h9-16,22,24H,1-8,17H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1123 kcal/mol

Physical Properties
Molecular Weight: 336.475 g/mol	logS: -5.99354	SlogP: 4.64651	Reactive groups: 0

Topological Properties
Globularity: 0.179982	Sterimol/B1: 2.52791	Sterimol/B2: 4.20194	Sterimol/B3: 4.85277
Sterimol/B4: 8.2326	Sterimol/L: 13.2633

Surface and Volume Properties
Accessible surface: 554.771	Positive charged surface: 380.338	Negative charged surface: 174.433	Volume: 359.25
Hydrophobic surface: 483.053	Hydrophilic surface: 71.718

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.