MMsINC Database Search


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MMsINC code: MMs02398202

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C)c1cc(cc(C(=O)\C=C\c2ccccc2)c1O)C

InChI:

InChI=1/C17H16O3/c1-12-10-14(17(19)16(11-12)20-2)15(18)9-8-13-6-4-3-5-7-13/h3-11,19H,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6628 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.12586	SlogP: 3.60532	Reactive groups: 1

Topological Properties
Globularity: 0.00633138	Sterimol/B1: 1.969	Sterimol/B2: 2.28385	Sterimol/B3: 2.50205
Sterimol/B4: 7.42134	Sterimol/L: 16.9567

Surface and Volume Properties
Accessible surface: 524.959	Positive charged surface: 317.043	Negative charged surface: 207.916	Volume: 269.25
Hydrophobic surface: 447.279	Hydrophilic surface: 77.68

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.