MMsINC Database Search


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MMsINC code: MMs00478480

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

Oc1c(CC)c(O)c2c(cccc2)c1C(=O)c1ccccc1

InChI:

InChI=1/C19H16O3/c1-2-13-18(21)15-11-7-6-10-14(15)16(19(13)22)17(20)12-8-4-3-5-9-12/h3-11,21-22H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8963 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.28736	SlogP: 4.04437	Reactive groups: 0

Topological Properties
Globularity: 0.148863	Sterimol/B1: 2.28078	Sterimol/B2: 3.66921	Sterimol/B3: 4.88019
Sterimol/B4: 8.65556	Sterimol/L: 13.4868

Surface and Volume Properties
Accessible surface: 517.987	Positive charged surface: 285.099	Negative charged surface: 225.424	Volume: 287
Hydrophobic surface: 402.994	Hydrophilic surface: 114.993

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