MMsINC Database Search


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MMsINC code: MMs02555321

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C\c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H18O3/c1-19(2,3)13-6-4-12(5-7-13)10-17-18(21)15-9-8-14(20)11-16(15)22-17/h4-11,20H,1-3H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.626 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -6.20612	SlogP: 4.3059	Reactive groups: 1

Topological Properties
Globularity: 0.0411858	Sterimol/B1: 2.06072	Sterimol/B2: 3.36802	Sterimol/B3: 4.70991
Sterimol/B4: 5.24788	Sterimol/L: 17.09

Surface and Volume Properties
Accessible surface: 532.739	Positive charged surface: 324.846	Negative charged surface: 207.893	Volume: 288.875
Hydrophobic surface: 405.189	Hydrophilic surface: 127.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.