MMsINC Database Search


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MMsINC code: MMs02415200

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(C)c1ccc(cc1)\C=C/Cc1cc(ccc1O)C

InChI:

InChI=1/C17H18O2/c1-13-6-11-17(18)15(12-13)5-3-4-14-7-9-16(19-2)10-8-14/h3-4,6-12,18H,5H2,1-2H3/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7669 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -4.48288	SlogP: 3.96509	Reactive groups: 0

Topological Properties
Globularity: 0.0915287	Sterimol/B1: 3.07841	Sterimol/B2: 3.70168	Sterimol/B3: 4.57332
Sterimol/B4: 4.88119	Sterimol/L: 15.9065

Surface and Volume Properties
Accessible surface: 508.543	Positive charged surface: 340.879	Negative charged surface: 167.664	Volume: 267.5
Hydrophobic surface: 458.062	Hydrophilic surface: 50.481

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.