MMsINC Database Search


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MMsINC code: MMs03452683

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

O1C2C1c1c(ccc3c1ccc1c3cccc1)C(O)C2O

InChI:

InChI=1/C18H14O3/c19-15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)17-18(21-17)16(15)20/h1-8,15-20H/t15-,16+,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.687 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -5.123	SlogP: 3.0318	Reactive groups: 1

Topological Properties
Globularity: 0.0568654	Sterimol/B1: 3.62624	Sterimol/B2: 3.762	Sterimol/B3: 4.43738
Sterimol/B4: 4.49993	Sterimol/L: 14.2038

Surface and Volume Properties
Accessible surface: 475.561	Positive charged surface: 260.36	Negative charged surface: 193.058	Volume: 261
Hydrophobic surface: 369.953	Hydrophilic surface: 105.608

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.