MMsINC Database Search


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MMsINC code: MMs02216944

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(C(=O)Cc1ccccc1)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7717 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -5.0824	SlogP: 3.57174	Reactive groups: 0

Topological Properties
Globularity: 0.0643644	Sterimol/B1: 2.33308	Sterimol/B2: 3.51168	Sterimol/B3: 3.80587
Sterimol/B4: 7.1693	Sterimol/L: 17.1328

Surface and Volume Properties
Accessible surface: 567.472	Positive charged surface: 366.777	Negative charged surface: 200.695	Volume: 289.5
Hydrophobic surface: 489.767	Hydrophilic surface: 77.705

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.