MMsINC Database Search


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MMsINC code: MMs02472172

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

O(C)c1cc2c(cc(cc2)C2=CCCC2(CC(O)=O)C)cc1

InChI:

InChI=1/C19H20O3/c1-19(12-18(20)21)9-3-4-17(19)15-6-5-14-11-16(22-2)8-7-13(14)10-15/h4-8,10-11H,3,9,12H2,1-2H3,(H,20,21)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.891 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -4.811	SlogP: 4.5066	Reactive groups: 0

Topological Properties
Globularity: 0.120295	Sterimol/B1: 2.97643	Sterimol/B2: 4.76875	Sterimol/B3: 4.99352
Sterimol/B4: 5.17636	Sterimol/L: 15.7884

Surface and Volume Properties
Accessible surface: 538.847	Positive charged surface: 352.237	Negative charged surface: 174.676	Volume: 297
Hydrophobic surface: 418.667	Hydrophilic surface: 120.18

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

MMs02472173
NCID-ZINC05541758