MMsINC Database Search


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MMsINC code: MMs00763140

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O(C)c1ccccc1\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C18H15NO2/c1-21-17-8-3-2-5-13(17)9-11-15-12-10-14-6-4-7-16(20)18(14)19-15/h2-12,20H,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4707 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.06205	SlogP: 4.1194	Reactive groups: 0

Topological Properties
Globularity: 0.00409967	Sterimol/B1: 2.36849	Sterimol/B2: 2.38123	Sterimol/B3: 2.44238
Sterimol/B4: 7.61948	Sterimol/L: 16.1042

Surface and Volume Properties
Accessible surface: 534.292	Positive charged surface: 318.424	Negative charged surface: 210.332	Volume: 276.75
Hydrophobic surface: 465.319	Hydrophilic surface: 68.973

Pharmacophoric Properties
Hydrogen bond donors: 1	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.