MMsINC Database Search


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MMsINC code: MMs01231080

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9628 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.31804	SlogP: 2.96467	Reactive groups: 0

Topological Properties
Globularity: 0.0420759	Sterimol/B1: 2.38601	Sterimol/B2: 4.87535	Sterimol/B3: 4.88653
Sterimol/B4: 4.95374	Sterimol/L: 18.3016

Surface and Volume Properties
Accessible surface: 560.431	Positive charged surface: 361.175	Negative charged surface: 199.255	Volume: 286.125
Hydrophobic surface: 431.208	Hydrophilic surface: 129.223

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01231081
ENAMINE-ZINC00466102