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MMsINC code: MMs03540847

Type: Neutral
Formula: C₂₁H₁₆O₃

SMILES:

OC1CCC(c2c1cc1c3c4c(ccc23)cccc4cc1)C(O)=O

InChI:

InChI=1/C21H16O3/c22-17-9-8-15(21(23)24)20-14-7-6-12-3-1-2-11-4-5-13(10-16(17)20)19(14)18(11)12/h1-7,10,15,17,22H,8-9H2,(H,23,24)/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.193 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -6.69885	SlogP: 4.6749	Reactive groups: 0

Topological Properties
Globularity: 0.0374527	Sterimol/B1: 3.2111	Sterimol/B2: 3.40726	Sterimol/B3: 4.9379
Sterimol/B4: 6.02281	Sterimol/L: 14.0984

Surface and Volume Properties
Accessible surface: 506.931	Positive charged surface: 277.831	Negative charged surface: 199.35	Volume: 293.25
Hydrophobic surface: 389.306	Hydrophilic surface: 117.625

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03540848
PUBCHEM-ZINC06094752