MMsINC Database Search


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MMsINC code: MMs00017604

Type: Ionized
Formula: C₁₅H₁₈NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NC1CCCCC1C(=O)[O-]

InChI:

InChI=1/C15H19NO4/c17-14(18)12-8-4-5-9-13(12)16-15(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,19)(H,17,18)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.4796 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -2.88997	SlogP: 1.4879	Reactive groups: 0

Topological Properties
Globularity: 0.130857	Sterimol/B1: 2.85811	Sterimol/B2: 4.37402	Sterimol/B3: 5.10917
Sterimol/B4: 5.19172	Sterimol/L: 14.5986

Surface and Volume Properties
Accessible surface: 524.312	Positive charged surface: 320.57	Negative charged surface: 203.742	Volume: 265.125
Hydrophobic surface: 405.339	Hydrophilic surface: 118.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00017603
ACROSORGANICS-ZINC04262528