MMsINC Database Search


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MMsINC code: MMs02741969

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O1Cc2cc(O)cc3CCc4cc(O)cc1c4-c23

InChI:

InChI=1/C15H12O3/c16-11-3-8-1-2-9-4-12(17)6-13-15(9)14(8)10(5-11)7-18-13/h3-6,16-17H,1-2,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3003 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -4.10594	SlogP: 3.02214	Reactive groups: 0

Topological Properties
Globularity: 0.0394732	Sterimol/B1: 2.75114	Sterimol/B2: 3.10764	Sterimol/B3: 3.5286
Sterimol/B4: 6.06018	Sterimol/L: 13.2183

Surface and Volume Properties
Accessible surface: 424.161	Positive charged surface: 275.003	Negative charged surface: 140.846	Volume: 220.875
Hydrophobic surface: 298.729	Hydrophilic surface: 125.432

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.