MMsINC Database Search


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MMsINC code: MMs02323341

Type: Ionized
Formula: C₁₈H₁₉O₂-

SMILES:

O=C([O-])CC(C(C)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C18H20O2/c1-13-8-6-7-11-16(13)17(12-18(19)20)14(2)15-9-4-3-5-10-15/h3-11,14,17H,12H2,1-2H3,(H,19,20)/p-1/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0978 kcal/mol

Physical Properties
Molecular Weight: 267.348 g/mol	logS: -4.56464	SlogP: 3.02232	Reactive groups: 0

Topological Properties
Globularity: 0.215286	Sterimol/B1: 2.13366	Sterimol/B2: 4.20423	Sterimol/B3: 5.72961
Sterimol/B4: 6.64462	Sterimol/L: 14.3856

Surface and Volume Properties
Accessible surface: 501.206	Positive charged surface: 272.174	Negative charged surface: 229.031	Volume: 281.75
Hydrophobic surface: 406.144	Hydrophilic surface: 95.062

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

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:

MMs02323340
NCID-ZINC01691191