MMsINC Database Search


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MMsINC code: MMs00495019

Type: Ionized
Formula: C₁₅H₁₆NO₃-

SMILES:

O=C(NC(C(=O)[O-])=C1CCCCC1)c1ccccc1

InChI:

InChI=1/C15H17NO3/c17-14(12-9-5-2-6-10-12)16-13(15(18)19)11-7-3-1-4-8-11/h2,5-6,9-10H,1,3-4,7-8H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4717 kcal/mol

Physical Properties
Molecular Weight: 258.297 g/mol	logS: -3.8266	SlogP: 1.3845	Reactive groups: 0

Topological Properties
Globularity: 0.0506171	Sterimol/B1: 3.22994	Sterimol/B2: 3.46486	Sterimol/B3: 3.46735
Sterimol/B4: 6.45203	Sterimol/L: 14.3319

Surface and Volume Properties
Accessible surface: 491.662	Positive charged surface: 279.261	Negative charged surface: 212.401	Volume: 252.125
Hydrophobic surface: 384.237	Hydrophilic surface: 107.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

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Parent related molecule:

MMs00495018
CHEMBLOCK-ZINC00083207