MMsINC Database Search


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MMsINC code: MMs00023590

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O(C(=O)C)C1Cc2c3c1cccc3ccc2

InChI:

InChI=1/C14H12O2/c1-9(15)16-13-8-11-6-2-4-10-5-3-7-12(13)14(10)11/h2-7,13H,8H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9337 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.83572	SlogP: 3.09557	Reactive groups: 0

Topological Properties
Globularity: 0.0650855	Sterimol/B1: 2.36328	Sterimol/B2: 4.0173	Sterimol/B3: 4.84961
Sterimol/B4: 5.18268	Sterimol/L: 12.9423

Surface and Volume Properties
Accessible surface: 427.735	Positive charged surface: 238.811	Negative charged surface: 178.073	Volume: 208.875
Hydrophobic surface: 388.378	Hydrophilic surface: 39.357

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.