MMsINC Database Search


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MMsINC code: MMs03399605

Type: Ionized
Formula: C₂₀H₂₁O₃-

SMILES:

O=C(c1ccc(cc1)CCCCCC)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C20H22O3/c1-2-3-4-5-6-15-7-9-16(10-8-15)19(21)17-11-13-18(14-12-17)20(22)23/h7-14H,2-6H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4286 kcal/mol

Physical Properties
Molecular Weight: 309.385 g/mol	logS: -6.73756	SlogP: 3.40387	Reactive groups: 0

Topological Properties
Globularity: 0.0339887	Sterimol/B1: 2.75996	Sterimol/B2: 3.83108	Sterimol/B3: 4.15719
Sterimol/B4: 6.42478	Sterimol/L: 19.8488

Surface and Volume Properties
Accessible surface: 613.213	Positive charged surface: 364.247	Negative charged surface: 248.966	Volume: 321.5
Hydrophobic surface: 466.835	Hydrophilic surface: 146.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03399604
PUBCHEM-ZINC05820638