MMsINC Database Search


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MMsINC code: MMs02277992

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C)c1ccc(cc1)\C=C\C(OCc1ccccc1)=O

InChI:

InChI=1/C17H16O3/c1-19-16-10-7-14(8-11-16)9-12-17(18)20-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9444 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.09071	SlogP: 3.7182	Reactive groups: 0

Topological Properties
Globularity: 0.0341112	Sterimol/B1: 1.969	Sterimol/B2: 3.61669	Sterimol/B3: 3.61828
Sterimol/B4: 6.49869	Sterimol/L: 17.8377

Surface and Volume Properties
Accessible surface: 550.582	Positive charged surface: 330.369	Negative charged surface: 220.212	Volume: 271.625
Hydrophobic surface: 493.14	Hydrophilic surface: 57.442

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.