MMsINC Database Search


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MMsINC code: MMs02091948

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O1c2c(C(=O)CC1c1ccc(O)cc1)c(O)cc(c2)C

InChI:

InChI=1/C16H14O4/c1-9-6-12(18)16-13(19)8-14(20-15(16)7-9)10-2-4-11(17)5-3-10/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4884 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.28885	SlogP: 3.20822	Reactive groups: 0

Topological Properties
Globularity: 0.0574428	Sterimol/B1: 2.22622	Sterimol/B2: 3.10114	Sterimol/B3: 3.65502
Sterimol/B4: 7.27521	Sterimol/L: 14.9549

Surface and Volume Properties
Accessible surface: 491.797	Positive charged surface: 298.605	Negative charged surface: 193.192	Volume: 251.875
Hydrophobic surface: 357.177	Hydrophilic surface: 134.62

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.