MMsINC Database Search


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MMsINC code: MMs03374824

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

Oc1cc(cc(O)c1C(C)C)\C=C\c1ccccc1

InChI:

InChI=1/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1157 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -4.72607	SlogP: 4.3916	Reactive groups: 0

Topological Properties
Globularity: 0.0317844	Sterimol/B1: 2.41381	Sterimol/B2: 3.24371	Sterimol/B3: 4.82203
Sterimol/B4: 5.12348	Sterimol/L: 16.3146

Surface and Volume Properties
Accessible surface: 511.595	Positive charged surface: 297.158	Negative charged surface: 214.436	Volume: 264
Hydrophobic surface: 397.155	Hydrophilic surface: 114.44

Pharmacophoric Properties
Hydrogen bond donors: 2	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.