MMsINC Database Search


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MMsINC code: MMs00883691

Type: Ionized
Formula: C₂₁H₁₈NO₄-

SMILES:

O(C(=O)c1ccc(-n2c(ccc2CCC(=O)[O-])-c2ccccc2)cc1)C

InChI:

InChI=1/C21H19NO4/c1-26-21(25)16-7-9-17(10-8-16)22-18(12-14-20(23)24)11-13-19(22)15-5-3-2-4-6-15/h2-11,13H,12,14H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2379 kcal/mol

Physical Properties
Molecular Weight: 348.378 g/mol	logS: -4.64904	SlogP: 2.61337	Reactive groups: 0

Topological Properties
Globularity: 0.127333	Sterimol/B1: 3.12037	Sterimol/B2: 3.88116	Sterimol/B3: 7.14167
Sterimol/B4: 7.62774	Sterimol/L: 14.1712

Surface and Volume Properties
Accessible surface: 605.994	Positive charged surface: 361.977	Negative charged surface: 244.017	Volume: 337.125
Hydrophobic surface: 466.208	Hydrophilic surface: 139.786

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

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Parent related molecule:

MMs00883690
CHEMDIV-ZINC02621727