MMsINC Database Search


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MMsINC code: MMs01652460

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C(=O)C1CC1)C(C(=O)c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C16H17NO3/c1-9-14(12-5-3-4-6-13(12)17-9)15(18)10(2)20-16(19)11-7-8-11/h3-6,10-11,17H,7-8H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6321 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.33732	SlogP: 3.00072	Reactive groups: 0

Topological Properties
Globularity: 0.0462455	Sterimol/B1: 2.254	Sterimol/B2: 3.23386	Sterimol/B3: 3.76307
Sterimol/B4: 7.24564	Sterimol/L: 16.003

Surface and Volume Properties
Accessible surface: 518.818	Positive charged surface: 291.758	Negative charged surface: 223.29	Volume: 268.875
Hydrophobic surface: 373.69	Hydrophilic surface: 145.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.