MMsINC Database Search


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MMsINC code: MMs00791772

Type: Ionized
Formula: C₁₈H₁₆NO₄-

SMILES:

O(C)c1ccccc1\C=C(\NC(=O)c1ccccc1C)/C(=O)[O-]

InChI:

InChI=1/C18H17NO4/c1-12-7-3-5-9-14(12)17(20)19-15(18(21)22)11-13-8-4-6-10-16(13)23-2/h3-11H,1-2H3,(H,19,20)(H,21,22)/p-1/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9832 kcal/mol

Physical Properties
Molecular Weight: 310.329 g/mol	logS: -4.65087	SlogP: 1.52442	Reactive groups: 0

Topological Properties
Globularity: 0.226929	Sterimol/B1: 4.3235	Sterimol/B2: 5.29143	Sterimol/B3: 5.32302
Sterimol/B4: 5.89331	Sterimol/L: 13.5296

Surface and Volume Properties
Accessible surface: 568.836	Positive charged surface: 322.678	Negative charged surface: 246.157	Volume: 300.5
Hydrophobic surface: 464.571	Hydrophilic surface: 104.265

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

MMs00791771
CHEMBRIDGE-ZINC04819769