MMsINC Database Search


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MMsINC code: MMs01738771

Type: Neutral
Formula: C₁₉H₁₆O₂

SMILES:

O=C1c2c(CC1CC1Cc3c(cccc3)C1=O)cccc2

InChI:

InChI=1/C19H16O2/c20-18-14(9-12-5-1-3-7-16(12)18)11-15-10-13-6-2-4-8-17(13)19(15)21/h1-8,14-15H,9-11H2/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0309 kcal/mol

Physical Properties
Molecular Weight: 276.335 g/mol	logS: -3.87151	SlogP: 3.48684	Reactive groups: 0

Topological Properties
Globularity: 0.0695396	Sterimol/B1: 2.67583	Sterimol/B2: 3.68568	Sterimol/B3: 3.99523
Sterimol/B4: 4.11281	Sterimol/L: 16.4855

Surface and Volume Properties
Accessible surface: 513.136	Positive charged surface: 292.559	Negative charged surface: 220.577	Volume: 276.5
Hydrophobic surface: 450.191	Hydrophilic surface: 62.945

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

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.