MMsINC Database Search


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MMsINC code: MMs02847995

Type: Ionized
Formula: C₁₆H₂₃O₂-

SMILES:

O=C([O-])CC(Cc1ccccc1)CCCC(C)C

InChI:

InChI=1/C16H24O2/c1-13(2)7-6-10-15(12-16(17)18)11-14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,17,18)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4534 kcal/mol

Physical Properties
Molecular Weight: 247.358 g/mol	logS: -5.16466	SlogP: 2.81157	Reactive groups: 0

Topological Properties
Globularity: 0.0967165	Sterimol/B1: 2.61835	Sterimol/B2: 3.26975	Sterimol/B3: 4.5882
Sterimol/B4: 7.65341	Sterimol/L: 15.4437

Surface and Volume Properties
Accessible surface: 534.176	Positive charged surface: 331.309	Negative charged surface: 202.867	Volume: 275.75
Hydrophobic surface: 407.051	Hydrophilic surface: 127.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs02847994
PUBCHEM-ZINC02009007