MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02421914

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O=C1c2c(cccc2)C2(CC2(C(OC)=O)C)c2c1cccc2

InChI:

InChI=1/C19H16O3/c1-18(17(21)22-2)11-19(18)14-9-5-3-7-12(14)16(20)13-8-4-6-10-15(13)19/h3-10H,11H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.421 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -4.08127	SlogP: 3.1001	Reactive groups: 0

Topological Properties
Globularity: 0.191099	Sterimol/B1: 2.37918	Sterimol/B2: 3.71562	Sterimol/B3: 4.35851
Sterimol/B4: 8.07728	Sterimol/L: 12.3676

Surface and Volume Properties
Accessible surface: 486.007	Positive charged surface: 289.148	Negative charged surface: 196.858	Volume: 281.625
Hydrophobic surface: 408.809	Hydrophilic surface: 77.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.