MMsINC Database Search


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MMsINC code: MMs03617645

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(c1ccccc1C)c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C17H17NO4/c1-12-4-2-3-5-15(12)22-14-8-6-13(7-9-14)18-16(19)10-11-17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8599 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.55028	SlogP: 2.25592	Reactive groups: 0

Topological Properties
Globularity: 0.0698085	Sterimol/B1: 2.10082	Sterimol/B2: 3.5496	Sterimol/B3: 5.10064
Sterimol/B4: 5.8989	Sterimol/L: 17.7228

Surface and Volume Properties
Accessible surface: 556.428	Positive charged surface: 314.215	Negative charged surface: 242.213	Volume: 289
Hydrophobic surface: 415.286	Hydrophilic surface: 141.142

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:

MMs03617644
PUBCHEM-ZINC06218651