MMsINC Database Search


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MMsINC code: MMs00629956

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

o1cccc1C(Oc1ccc(cc1)Cc1ccccc1)=O

InChI:

InChI=1/C18H14O3/c19-18(17-7-4-12-20-17)21-16-10-8-15(9-11-16)13-14-5-2-1-3-6-14/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0585 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -5.36689	SlogP: 4.08957	Reactive groups: 0

Topological Properties
Globularity: 0.074753	Sterimol/B1: 2.31843	Sterimol/B2: 3.75622	Sterimol/B3: 3.82538
Sterimol/B4: 5.42607	Sterimol/L: 17.3377

Surface and Volume Properties
Accessible surface: 535.519	Positive charged surface: 279.009	Negative charged surface: 256.51	Volume: 273.625
Hydrophobic surface: 485.668	Hydrophilic surface: 49.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.