MMsINC Database Search


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MMsINC code: MMs03953813

Type: Ionized
Formula: C₂₁H₁₆NO₅-

SMILES:

O(C(=O)C(NC(=O)c1ccccc1C(=O)[O-])c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C21H17NO5/c1-27-21(26)18(15-11-10-13-6-2-3-7-14(13)12-15)22-19(23)16-8-4-5-9-17(16)20(24)25/h2-12,18H,1H3,(H,22,23)(H,24,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5016 kcal/mol

Physical Properties
Molecular Weight: 362.361 g/mol	logS: -5.81481	SlogP: 1.9429	Reactive groups: 0

Topological Properties
Globularity: 0.0871014	Sterimol/B1: 2.28593	Sterimol/B2: 3.21262	Sterimol/B3: 4.78693
Sterimol/B4: 10.0748	Sterimol/L: 16.881

Surface and Volume Properties
Accessible surface: 608.356	Positive charged surface: 329.289	Negative charged surface: 269.77	Volume: 337.75
Hydrophobic surface: 488.31	Hydrophilic surface: 120.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03953812
VITASM-ZINC04600544