MMsINC Database Search


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MMsINC code: MMs02203516

Type: Neutral
Formula: C₂₁H₁₄O₃

SMILES:

o1c2c(cc1\C=C\C(=O)c1ccc3c(cccc3)c1O)cccc2

InChI:

InChI=1/C21H14O3/c22-19(12-10-16-13-15-6-2-4-8-20(15)24-16)18-11-9-14-5-1-3-7-17(14)21(18)23/h1-13,23H/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.129 kcal/mol

Physical Properties
Molecular Weight: 314.34 g/mol	logS: -7.07769	SlogP: 5.1877	Reactive groups: 1

Topological Properties
Globularity: 0.00077484	Sterimol/B1: 2.14516	Sterimol/B2: 2.15275	Sterimol/B3: 3.14143
Sterimol/B4: 5.64496	Sterimol/L: 19.0485

Surface and Volume Properties
Accessible surface: 577.008	Positive charged surface: 293.226	Negative charged surface: 266.671	Volume: 300.875
Hydrophobic surface: 505.041	Hydrophilic surface: 71.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.