MMsINC Database Search


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MMsINC code: MMs02662915

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O1C=C(C=CC1=O)C(Oc1cc(ccc1C(C)C)C)=O

InChI:

InChI=1/C16H16O4/c1-10(2)13-6-4-11(3)8-14(13)20-16(18)12-5-7-15(17)19-9-12/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2356 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -5.06107	SlogP: 3.02072	Reactive groups: 0

Topological Properties
Globularity: 0.125777	Sterimol/B1: 2.34412	Sterimol/B2: 3.62639	Sterimol/B3: 3.97863
Sterimol/B4: 8.0154	Sterimol/L: 14.6583

Surface and Volume Properties
Accessible surface: 506.503	Positive charged surface: 277.843	Negative charged surface: 228.66	Volume: 264.375
Hydrophobic surface: 374.383	Hydrophilic surface: 132.12

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.