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MMsINC code: MMs00089458

Type: Neutral
Formula: C₁₄H₁₅NO₄

SMILES:

Oc1cc(NC(=O)C2CC=CCC2C(O)=O)ccc1

InChI:

InChI=1/C14H15NO4/c16-10-5-3-4-9(8-10)15-13(17)11-6-1-2-7-12(11)14(18)19/h1-5,8,11-12,16H,6-7H2,(H,15,17)(H,18,19)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2858 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -1.15232	SlogP: 1.9977	Reactive groups: 0

Topological Properties
Globularity: 0.094209	Sterimol/B1: 2.37748	Sterimol/B2: 4.55138	Sterimol/B3: 4.76013
Sterimol/B4: 5.11608	Sterimol/L: 14.1122

Surface and Volume Properties
Accessible surface: 476.2	Positive charged surface: 301.101	Negative charged surface: 175.099	Volume: 242.375
Hydrophobic surface: 292.999	Hydrophilic surface: 183.201

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00089459
ASINEX-ZINC00194271