MMsINC Database Search


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MMsINC code: MMs00793775

Type: Ionized
Formula: C₁₇H₁₄NO₅-

SMILES:

O(C(=O)C)c1cc(C(=O)[O-])c(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C17H15NO5/c1-11(19)23-13-7-8-15(14(10-13)17(21)22)18-16(20)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0202 kcal/mol

Physical Properties
Molecular Weight: 312.301 g/mol	logS: -3.99971	SlogP: 1.15657	Reactive groups: 0

Topological Properties
Globularity: 0.0429865	Sterimol/B1: 2.248	Sterimol/B2: 3.57643	Sterimol/B3: 3.60246
Sterimol/B4: 6.93858	Sterimol/L: 17.8638

Surface and Volume Properties
Accessible surface: 569.422	Positive charged surface: 294.997	Negative charged surface: 274.424	Volume: 287.25
Hydrophobic surface: 416.297	Hydrophilic surface: 153.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00793774
CHEMBRIDGE-ZINC04824388