MMsINC Database Search


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MMsINC code: MMs01729770

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1C=C(C(=O)c2cc(CCC)c(O)cc12)c1ccccc1

InChI:

InChI=1/C18H16O3/c1-2-6-13-9-14-17(10-16(13)19)21-11-15(18(14)20)12-7-4-3-5-8-12/h3-5,7-11,19H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4783 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.08824	SlogP: 3.96087	Reactive groups: 1

Topological Properties
Globularity: 0.0297034	Sterimol/B1: 2.59181	Sterimol/B2: 2.6175	Sterimol/B3: 3.02003
Sterimol/B4: 6.47336	Sterimol/L: 16.6577

Surface and Volume Properties
Accessible surface: 528.427	Positive charged surface: 307.958	Negative charged surface: 220.469	Volume: 275.625
Hydrophobic surface: 434.894	Hydrophilic surface: 93.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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.