MMsINC Database Search


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MMsINC code: MMs02091856

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C)c1cc(ccc1O)\C=C\C(=O)c1ccccc1O

InChI:

InChI=1/C16H14O4/c1-20-16-10-11(7-9-15(16)19)6-8-14(18)12-4-2-3-5-13(12)17/h2-10,17,19H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5933 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.28999	SlogP: 3.0025	Reactive groups: 1

Topological Properties
Globularity: 0.00488057	Sterimol/B1: 2.3496	Sterimol/B2: 2.39862	Sterimol/B3: 2.43704
Sterimol/B4: 6.57993	Sterimol/L: 16.0891

Surface and Volume Properties
Accessible surface: 515.168	Positive charged surface: 311.029	Negative charged surface: 204.139	Volume: 257.625
Hydrophobic surface: 384.483	Hydrophilic surface: 130.685

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