MMsINC Database Search


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MMsINC code: MMs03214248

Type: Neutral
Formula: C₁₉H₁₆O

SMILES:

OC1(Cc2c3c1cccc3c1c(c2)cccc1)CC=C

InChI:

InChI=1/C19H16O/c1-2-10-19(20)12-14-11-13-6-3-4-7-15(13)16-8-5-9-17(19)18(14)16/h2-9,11,20H,1,10,12H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7874 kcal/mol

Physical Properties
Molecular Weight: 260.336 g/mol	logS: -5.78713	SlogP: 4.62427	Reactive groups: 0

Topological Properties
Globularity: 0.0723487	Sterimol/B1: 2.40738	Sterimol/B2: 4.19188	Sterimol/B3: 5.04477
Sterimol/B4: 5.27081	Sterimol/L: 13.862

Surface and Volume Properties
Accessible surface: 468.948	Positive charged surface: 255.137	Negative charged surface: 193.894	Volume: 266.5
Hydrophobic surface: 398.23	Hydrophilic surface: 70.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.