MMsINC Database Search


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MMsINC code: MMs02346778

Type: Neutral
Formula: C₁₉H₁₆O₂

SMILES:

OC(=O)c1ccccc1C(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H16O2/c1-13(17-8-4-5-9-18(17)19(20)21)15-11-10-14-6-2-3-7-16(14)12-15/h2-13H,1H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7059 kcal/mol

Physical Properties
Molecular Weight: 276.335 g/mol	logS: -5.86376	SlogP: 4.6898	Reactive groups: 0

Topological Properties
Globularity: 0.185014	Sterimol/B1: 2.24371	Sterimol/B2: 3.07926	Sterimol/B3: 6.29498
Sterimol/B4: 6.68674	Sterimol/L: 13.8114

Surface and Volume Properties
Accessible surface: 502.434	Positive charged surface: 284.028	Negative charged surface: 206.602	Volume: 277.75
Hydrophobic surface: 410.303	Hydrophilic surface: 92.131

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02346779
NCID-ZINC01722274