MMsINC Database Search


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MMsINC code: MMs00073668

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

O1C2(CCCCC2)C(CC1=O)C(=O)NCc1occc1

InChI:

InChI=1/C15H19NO4/c17-13-9-12(15(20-13)6-2-1-3-7-15)14(18)16-10-11-5-4-8-19-11/h4-5,8,12H,1-3,6-7,9-10H2,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0083 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.94913	SlogP: 2.4282	Reactive groups: 0

Topological Properties
Globularity: 0.112579	Sterimol/B1: 2.9996	Sterimol/B2: 3.34905	Sterimol/B3: 3.76586
Sterimol/B4: 6.29401	Sterimol/L: 13.7343

Surface and Volume Properties
Accessible surface: 499.702	Positive charged surface: 307.651	Negative charged surface: 192.051	Volume: 261.875
Hydrophobic surface: 390.165	Hydrophilic surface: 109.537

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.