MMsINC Database Search


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MMsINC code: MMs03094167

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

Oc1c(cccc1\C=C\c1nc2c(cc1)cccc2O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8237 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -3.81019	SlogP: 4.12482	Reactive groups: 0

Topological Properties
Globularity: 0.00507578	Sterimol/B1: 2.11978	Sterimol/B2: 2.51202	Sterimol/B3: 2.83049
Sterimol/B4: 6.38123	Sterimol/L: 16.4045

Surface and Volume Properties
Accessible surface: 526.075	Positive charged surface: 298.202	Negative charged surface: 222.563	Volume: 274.625
Hydrophobic surface: 424.365	Hydrophilic surface: 101.71

Pharmacophoric Properties
Hydrogen bond donors: 2	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.