MMsINC Database Search


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MMsINC code: MMs02599812

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(CC)c1ccc(cc1)\C=C\C(=O)c1cc(ccc1O)C

InChI:

InChI=1/C18H18O3/c1-3-21-15-8-5-14(6-9-15)7-11-18(20)16-12-13(2)4-10-17(16)19/h4-12,19H,3H2,1-2H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9002 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.45307	SlogP: 3.99542	Reactive groups: 1

Topological Properties
Globularity: 0.0071081	Sterimol/B1: 2.37046	Sterimol/B2: 2.542	Sterimol/B3: 3.63308
Sterimol/B4: 6.50778	Sterimol/L: 17.3581

Surface and Volume Properties
Accessible surface: 561.953	Positive charged surface: 329.617	Negative charged surface: 232.335	Volume: 288.875
Hydrophobic surface: 458.976	Hydrophilic surface: 102.977

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.