MMsINC Database Search


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MMsINC code: MMs00805983

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(Cc1ccccc1)c1c(cccc1OCC)C=O

InChI:

InChI=1/C16H16O3/c1-2-18-15-10-6-9-14(11-17)16(15)19-12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4375 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.58686	SlogP: 3.7432	Reactive groups: 1

Topological Properties
Globularity: 0.028219	Sterimol/B1: 2.19066	Sterimol/B2: 2.44098	Sterimol/B3: 2.99529
Sterimol/B4: 9.93819	Sterimol/L: 13.6777

Surface and Volume Properties
Accessible surface: 501.233	Positive charged surface: 299.929	Negative charged surface: 201.304	Volume: 258.25
Hydrophobic surface: 407.054	Hydrophilic surface: 94.179

Pharmacophoric Properties
Hydrogen bond donors: 0	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.