MMsINC Database Search


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MMsINC code: MMs00070283

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1cc2c(n(Cc3ccccc3)c(C)c2C(O)=O)cc1

InChI:

InChI=1/C18H17NO3/c1-12-17(18(20)21)15-10-14(22-2)8-9-16(15)19(12)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4717 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.66986	SlogP: 3.97122	Reactive groups: 0

Topological Properties
Globularity: 0.125834	Sterimol/B1: 3.03959	Sterimol/B2: 3.64409	Sterimol/B3: 4.36076
Sterimol/B4: 8.02189	Sterimol/L: 14.3926

Surface and Volume Properties
Accessible surface: 533.599	Positive charged surface: 311.97	Negative charged surface: 216.093	Volume: 289.25
Hydrophobic surface: 419.44	Hydrophilic surface: 114.159

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

MMs00070284
ASINEX-ZINC00077011