MMsINC Database Search


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MMsINC code: MMs03207845

Type: Neutral
Formula: C₁₉H₁₆O

SMILES:

OC1(Cc2c3c1cccc3c1c(c2)cccc1)\C=C\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/h2-11,20H,12H2,1H3/b10-2+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1631 kcal/mol

Physical Properties
Molecular Weight: 260.336 g/mol	logS: -5.92216	SlogP: 4.62427	Reactive groups: 0

Topological Properties
Globularity: 0.0613777	Sterimol/B1: 2.12448	Sterimol/B2: 4.14014	Sterimol/B3: 4.93371
Sterimol/B4: 5.73369	Sterimol/L: 15.2589

Surface and Volume Properties
Accessible surface: 490.898	Positive charged surface: 272.488	Negative charged surface: 195.141	Volume: 268.5
Hydrophobic surface: 445.96	Hydrophilic surface: 44.938

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.