MMsINC Database Search


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MMsINC code: MMs01324479

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

o1cccc1CNC(=O)COC(=O)C1C2CC(C1)C=C2

InChI:

InChI=1/C15H17NO4/c17-14(16-8-12-2-1-5-19-12)9-20-15(18)13-7-10-3-4-11(13)6-10/h1-5,10-11,13H,6-9H2,(H,16,17)/t10-,11+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4879 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -2.79413	SlogP: 1.9176	Reactive groups: 0

Topological Properties
Globularity: 0.0460977	Sterimol/B1: 2.46865	Sterimol/B2: 3.48821	Sterimol/B3: 3.62132
Sterimol/B4: 4.18391	Sterimol/L: 17.6662

Surface and Volume Properties
Accessible surface: 536.95	Positive charged surface: 341.772	Negative charged surface: 195.178	Volume: 261.125
Hydrophobic surface: 403.934	Hydrophilic surface: 133.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.