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MMsINC code: MMs02286253

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

O=C1c2c(CC13Cc1c(C3)cc3c(CCC3)c1C(O)=O)cccc2

InChI:

InChI=1/C21H18O3/c22-19-16-6-2-1-4-13(16)9-21(19)10-14-8-12-5-3-7-15(12)18(20(23)24)17(14)11-21/h1-2,4,6,8H,3,5,7,9-11H2,(H,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9003 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -4.84836	SlogP: 3.39735	Reactive groups: 0

Topological Properties
Globularity: 0.0891488	Sterimol/B1: 3.66415	Sterimol/B2: 4.22827	Sterimol/B3: 4.32044
Sterimol/B4: 5.50306	Sterimol/L: 16.5794

Surface and Volume Properties
Accessible surface: 558.239	Positive charged surface: 333.824	Negative charged surface: 224.415	Volume: 304.125
Hydrophobic surface: 444.771	Hydrophilic surface: 113.468

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules

MMs02286254
NCID-ZINC01645354