MMsINC Database Search


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MMsINC code: MMs02694716

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O(C(=O)\C=C\c1ccc(cc1)C)c1cc(ccc1C)C

InChI:

InChI=1/C18H18O2/c1-13-5-8-16(9-6-13)10-11-18(19)20-17-12-14(2)4-7-15(17)3/h4-12H,1-3H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0012 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.11307	SlogP: 4.23066	Reactive groups: 0

Topological Properties
Globularity: 0.0477173	Sterimol/B1: 3.17854	Sterimol/B2: 4.36842	Sterimol/B3: 4.45202
Sterimol/B4: 5.11884	Sterimol/L: 17.428

Surface and Volume Properties
Accessible surface: 547.669	Positive charged surface: 307.978	Negative charged surface: 239.692	Volume: 279.75
Hydrophobic surface: 517.625	Hydrophilic surface: 30.044

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.