MMsINC Database Search


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MMsINC code: MMs02865185

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

OC1C(O)C(O)c2c(c3c4c5c(cc3)cccc5ccc4c2)C1N

InChI:

InChI=1/C20H17NO3/c21-17-16-12-7-6-10-3-1-2-9-4-5-11(15(12)14(9)10)8-13(16)18(22)20(24)19(17)23/h1-8,17-20,22-24H,21H2/t17-,18+,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.89 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.64972	SlogP: 2.5436	Reactive groups: 0

Topological Properties
Globularity: 0.0513343	Sterimol/B1: 3.19447	Sterimol/B2: 3.67319	Sterimol/B3: 4.09638
Sterimol/B4: 6.03506	Sterimol/L: 14.5085

Surface and Volume Properties
Accessible surface: 504.416	Positive charged surface: 305.443	Negative charged surface: 169.492	Volume: 292.875
Hydrophobic surface: 335.758	Hydrophilic surface: 168.658

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.