MMsINC Database Search


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MMsINC code: MMs02870993

Type: Ionized
Formula: C₂₀H₂₂NO₃-

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)CCCC(=O)[O-]

InChI:

InChI=1/C20H23NO3/c22-19(12-7-13-20(23)24)21-15-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3885 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -3.65861	SlogP: 2.245	Reactive groups: 0

Topological Properties
Globularity: 0.0711345	Sterimol/B1: 2.17793	Sterimol/B2: 3.58312	Sterimol/B3: 4.27178
Sterimol/B4: 9.26646	Sterimol/L: 18.4383

Surface and Volume Properties
Accessible surface: 629.642	Positive charged surface: 373.602	Negative charged surface: 256.04	Volume: 331.875
Hydrophobic surface: 480.895	Hydrophilic surface: 148.747

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02870992
PUBCHEM-ZINC02083819