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MMsINC code: MMs02286265

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

O=C1c2c(CC13Cc1cc(ccc1C3)C(O)=O)cc1CCCc1c2

InChI:

InChI=1/C21H18O3/c22-19-18-8-13-3-1-2-12(13)6-17(18)11-21(19)9-15-5-4-14(20(23)24)7-16(15)10-21/h4-8H,1-3,9-11H2,(H,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8248 kcal/mol

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

Topological Properties
Globularity: 0.0629707	Sterimol/B1: 3.04753	Sterimol/B2: 3.82787	Sterimol/B3: 3.95787
Sterimol/B4: 4.83985	Sterimol/L: 18.4252

Surface and Volume Properties
Accessible surface: 556.093	Positive charged surface: 343.46	Negative charged surface: 212.632	Volume: 304.25
Hydrophobic surface: 432.144	Hydrophilic surface: 123.949

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

MMs02286266
NCID-ZINC01645362