MMsINC Database Search


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MMsINC code: MMs02994867

Type: Neutral
Formula: C₁₉H₁₈O

SMILES:

O=C(\C=C\c1ccccc1C)\C=C\c1ccccc1C

InChI:

InChI=1/C19H18O/c1-15-7-3-5-9-17(15)11-13-19(20)14-12-18-10-6-4-8-16(18)2/h3-14H,1-2H3/b13-11+,14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1923 kcal/mol

Physical Properties
Molecular Weight: 262.352 g/mol	logS: -5.41717	SlogP: 4.59914	Reactive groups: 1

Topological Properties
Globularity: 0.00400125	Sterimol/B1: 1.969	Sterimol/B2: 2.1075	Sterimol/B3: 2.5124
Sterimol/B4: 6.84879	Sterimol/L: 17.0753

Surface and Volume Properties
Accessible surface: 546.295	Positive charged surface: 281.38	Negative charged surface: 264.915	Volume: 283.5
Hydrophobic surface: 511.28	Hydrophilic surface: 35.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.