MMsINC Database Search


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MMsINC code: MMs03034095

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

Oc1ccc(cc1CC=C(C)C)C(O)C(N)C(=O)[O-]

InChI:

InChI=1/C14H19NO4/c1-8(2)3-4-9-7-10(5-6-11(9)16)13(17)12(15)14(18)19/h3,5-7,12-13,16-17H,4,15H2,1-2H3,(H,18,19)/p-1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1302 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -2.56056	SlogP: 0.10697	Reactive groups: 0

Topological Properties
Globularity: 0.090418	Sterimol/B1: 2.93242	Sterimol/B2: 4.24942	Sterimol/B3: 4.63706
Sterimol/B4: 4.9438	Sterimol/L: 14.6778

Surface and Volume Properties
Accessible surface: 493.078	Positive charged surface: 287.312	Negative charged surface: 205.766	Volume: 256.625
Hydrophobic surface: 307.558	Hydrophilic surface: 185.52

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs03034094
PUBCHEM-ZINC03651216