MMsINC Database Search


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MMsINC code: MMs02262725

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C)c1ccc(OC)cc1\C=C\c1ccc(O)cc1

InChI:

InChI=1/C16H16O3/c1-18-15-9-10-16(19-2)13(11-15)6-3-12-4-7-14(17)8-5-12/h3-11,17H,1-2H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1163 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.68442	SlogP: 3.5798	Reactive groups: 0

Topological Properties
Globularity: 0.00758744	Sterimol/B1: 2.37927	Sterimol/B2: 2.40303	Sterimol/B3: 2.53358
Sterimol/B4: 8.66889	Sterimol/L: 15.47

Surface and Volume Properties
Accessible surface: 511.787	Positive charged surface: 344.365	Negative charged surface: 167.422	Volume: 257.625
Hydrophobic surface: 445.986	Hydrophilic surface: 65.801

Pharmacophoric Properties
Hydrogen bond donors: 1	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.