MMsINC Database Search


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MMsINC code: MMs02315182

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

Oc1c(cccc1C(OC)=O)-c1ccccc1

InChI:

InChI=1/C14H12O3/c1-17-14(16)12-9-5-8-11(13(12)15)10-6-3-2-4-7-10/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5609 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.83104	SlogP: 2.8458	Reactive groups: 0

Topological Properties
Globularity: 0.0453676	Sterimol/B1: 2.72271	Sterimol/B2: 2.91841	Sterimol/B3: 3.1622
Sterimol/B4: 6.02617	Sterimol/L: 14.7757

Surface and Volume Properties
Accessible surface: 450.228	Positive charged surface: 284.623	Negative charged surface: 161.171	Volume: 222.375
Hydrophobic surface: 385.833	Hydrophilic surface: 64.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.