MMsINC Database Search


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MMsINC code: MMs01279364

Type: Ionized
Formula: C₁₄H₁₆NO₅-

SMILES:

O(C)c1cc(C(=O)[O-])c(NC(=O)C2CC2C)cc1OC

InChI:

InChI=1/C14H17NO5/c1-7-4-8(7)13(16)15-10-6-12(20-3)11(19-2)5-9(10)14(17)18/h5-8H,4H2,1-3H3,(H,15,16)(H,17,18)/p-1/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7423 kcal/mol

Physical Properties
Molecular Weight: 278.284 g/mol	logS: -2.74166	SlogP: 0.6618	Reactive groups: 0

Topological Properties
Globularity: 0.0527944	Sterimol/B1: 2.21116	Sterimol/B2: 4.6598	Sterimol/B3: 4.84495
Sterimol/B4: 6.6405	Sterimol/L: 14.7961

Surface and Volume Properties
Accessible surface: 510.196	Positive charged surface: 358.497	Negative charged surface: 151.699	Volume: 259.5
Hydrophobic surface: 382.895	Hydrophilic surface: 127.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01279363
ENAMINE-ZINC02656583