MMsINC Database Search


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MMsINC code: MMs03809165

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

OC1C(O)C(O)c2c(cc3c4c(ccc3c2)cccc4)C1N

InChI:

InChI=1/C18H17NO3/c19-15-13-8-12-10(6-5-9-3-1-2-4-11(9)12)7-14(13)16(20)18(22)17(15)21/h1-8,15-18,20-22H,19H2/t15-,16+,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.84 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.32034	SlogP: 1.9526	Reactive groups: 0

Topological Properties
Globularity: 0.0511001	Sterimol/B1: 3.24464	Sterimol/B2: 3.62487	Sterimol/B3: 3.6481
Sterimol/B4: 5.95692	Sterimol/L: 14.5854

Surface and Volume Properties
Accessible surface: 503.916	Positive charged surface: 290.781	Negative charged surface: 190.992	Volume: 276.375
Hydrophobic surface: 324.799	Hydrophilic surface: 179.117

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.