MMsINC Database Search


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MMsINC code: MMs02660234

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

Oc1c(C)c(O)ccc1C(=O)c1ccccc1C

InChI:

InChI=1/C15H14O3/c1-9-5-3-4-6-11(9)15(18)12-7-8-13(16)10(2)14(12)17/h3-8,16-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3789 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.36818	SlogP: 2.94564	Reactive groups: 0

Topological Properties
Globularity: 0.155379	Sterimol/B1: 2.2385	Sterimol/B2: 3.27516	Sterimol/B3: 5.1466
Sterimol/B4: 6.09103	Sterimol/L: 13.4525

Surface and Volume Properties
Accessible surface: 455.132	Positive charged surface: 266.559	Negative charged surface: 188.573	Volume: 236.5
Hydrophobic surface: 349.923	Hydrophilic surface: 105.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.