MMsINC Database Search


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MMsINC code: MMs02639303

Type: Ionized
Formula: C₁₅H₁₄NO₃-

SMILES:

O=C(N1CCC(=CC1)c1ccccc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C15H15NO3/c17-14(6-7-15(18)19)16-10-8-13(9-11-16)12-4-2-1-3-5-12/h1-8H,9-11H2,(H,18,19)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1256 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -2.7333	SlogP: 0.6084	Reactive groups: 0

Topological Properties
Globularity: 0.0641404	Sterimol/B1: 2.74036	Sterimol/B2: 3.57029	Sterimol/B3: 4.17951
Sterimol/B4: 4.38508	Sterimol/L: 16.8498

Surface and Volume Properties
Accessible surface: 495.207	Positive charged surface: 273.089	Negative charged surface: 222.117	Volume: 250.75
Hydrophobic surface: 333.847	Hydrophilic surface: 161.36

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02639302
PUBCHEM-ZINC00205306