MMsINC Database Search


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MMsINC code: MMs00772787

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

Oc1ccc(cc1)\C=C/1\CCC\C(=C/c2ccc(O)cc2)\C\1=O

InChI:

InChI=1/C20H18O3/c21-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)23)13-15-6-10-19(22)11-7-15/h4-13,21-22H,1-3H2/b16-12+,17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.622 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -4.19251	SlogP: 4.3178	Reactive groups: 1

Topological Properties
Globularity: 0.0496415	Sterimol/B1: 2.98266	Sterimol/B2: 3.58772	Sterimol/B3: 3.86757
Sterimol/B4: 4.71857	Sterimol/L: 18.4535

Surface and Volume Properties
Accessible surface: 556.453	Positive charged surface: 327.742	Negative charged surface: 228.711	Volume: 300.875
Hydrophobic surface: 415.085	Hydrophilic surface: 141.368

Pharmacophoric Properties
Hydrogen bond donors: 2	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.