MMsINC Database Search


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MMsINC code: MMs02300940

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

O1C(=C\C(=C/c2ccccc2)\C1=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C21H18O2/c22-21-19(12-15-6-2-1-3-7-15)14-20(23-21)18-11-10-16-8-4-5-9-17(16)13-18/h1-3,6-7,10-14H,4-5,8-9H2/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9757 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -6.96658	SlogP: 4.54664	Reactive groups: 0

Topological Properties
Globularity: 0.0177425	Sterimol/B1: 2.44894	Sterimol/B2: 2.81801	Sterimol/B3: 3.15296
Sterimol/B4: 7.96202	Sterimol/L: 17.1626

Surface and Volume Properties
Accessible surface: 562.068	Positive charged surface: 329.86	Negative charged surface: 232.208	Volume: 307
Hydrophobic surface: 495.03	Hydrophilic surface: 67.038

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.