MMsINC Database Search


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MMsINC code: MMs02393989

Type: Neutral
Formula: C₂₀H₁₄O₃

SMILES:

O1C(c2c(cccc2)C1=O)(c1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C20H14O3/c21-16-12-10-15(11-13-16)20(14-6-2-1-3-7-14)18-9-5-4-8-17(18)19(22)23-20/h1-13,21H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.43 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -5.06286	SlogP: 4.166	Reactive groups: 0

Topological Properties
Globularity: 0.387886	Sterimol/B1: 2.46797	Sterimol/B2: 3.19938	Sterimol/B3: 6.15501
Sterimol/B4: 9.09806	Sterimol/L: 12.1704

Surface and Volume Properties
Accessible surface: 518.408	Positive charged surface: 266.008	Negative charged surface: 252.4	Volume: 286
Hydrophobic surface: 410.446	Hydrophilic surface: 107.962

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