MMsINC Database Search


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MMsINC code: MMs02268745

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C(=O)c1cc2c(cc1C(=O)NCCC)cccc2)C

InChI:

InChI=1/C16H17NO3/c1-3-8-17-15(18)13-9-11-6-4-5-7-12(11)10-14(13)16(19)20-2/h4-7,9-10H,3,8H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8692 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -4.3196	SlogP: 2.7662	Reactive groups: 0

Topological Properties
Globularity: 0.0323295	Sterimol/B1: 2.81773	Sterimol/B2: 3.61638	Sterimol/B3: 4.33944
Sterimol/B4: 8.16738	Sterimol/L: 15.3224

Surface and Volume Properties
Accessible surface: 533.761	Positive charged surface: 359.494	Negative charged surface: 162.653	Volume: 268.875
Hydrophobic surface: 445.837	Hydrophilic surface: 87.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.