MMsINC Database Search


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MMsINC code: MMs00310313

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

O1C(OCC#C)(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C17H12O3/c1-2-12-19-17(13-8-4-3-5-9-13)15-11-7-6-10-14(15)16(18)20-17/h1,3-11H,12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8991 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -4.77416	SlogP: 3.01941	Reactive groups: 0

Topological Properties
Globularity: 0.315767	Sterimol/B1: 2.37682	Sterimol/B2: 3.98639	Sterimol/B3: 5.29903
Sterimol/B4: 9.41466	Sterimol/L: 11.5331

Surface and Volume Properties
Accessible surface: 490.37	Positive charged surface: 225.659	Negative charged surface: 264.711	Volume: 258
Hydrophobic surface: 405.172	Hydrophilic surface: 85.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.