MMsINC Database Search


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MMsINC code: MMs03018784

Type: Neutral
Formula: C₁₇H₁₄O

SMILES:

O=CC(C)c1cc2c(c3c(cc2)cccc3)cc1

InChI:

InChI=1/C17H14O/c1-12(11-18)14-8-9-17-15(10-14)7-6-13-4-2-3-5-16(13)17/h2-12H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6505 kcal/mol

Physical Properties
Molecular Weight: 234.298 g/mol	logS: -5.40999	SlogP: 4.2954	Reactive groups: 1

Topological Properties
Globularity: 0.0471499	Sterimol/B1: 2.38407	Sterimol/B2: 3.83557	Sterimol/B3: 5.02154
Sterimol/B4: 5.03798	Sterimol/L: 14.1917

Surface and Volume Properties
Accessible surface: 461.029	Positive charged surface: 235.765	Negative charged surface: 200.82	Volume: 240.875
Hydrophobic surface: 385.265	Hydrophilic surface: 75.764

Pharmacophoric Properties
Hydrogen bond donors: 0	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.