MMsINC Database Search


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MMsINC code: MMs02792096

Type: Ionized
Formula: C₁₇H₁₇O₂-

SMILES:

O=C([O-])Cc1cc(ccc1)-c1cc(ccc1)CCC

InChI:

InChI=1/C17H18O2/c1-2-5-13-6-3-8-15(10-13)16-9-4-7-14(11-16)12-17(18)19/h3-4,6-11H,2,5,12H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5618 kcal/mol

Physical Properties
Molecular Weight: 253.321 g/mol	logS: -5.60694	SlogP: 2.59844	Reactive groups: 0

Topological Properties
Globularity: 0.124282	Sterimol/B1: 2.26737	Sterimol/B2: 3.9558	Sterimol/B3: 5.18782
Sterimol/B4: 7.09462	Sterimol/L: 15.3185

Surface and Volume Properties
Accessible surface: 522.458	Positive charged surface: 295.993	Negative charged surface: 222.276	Volume: 267.625
Hydrophobic surface: 412.338	Hydrophilic surface: 110.12

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02792095
PUBCHEM-ZINC01258533