MMsINC Database Search


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MMsINC code: MMs00563266

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O(C)c1cc2c(n(c(C)c2C(=O)[O-])-c2cc(ccc2)C)cc1

InChI:

InChI=1/C18H17NO3/c1-11-5-4-6-13(9-11)19-12(2)17(18(20)21)15-10-14(22-3)7-8-16(15)19/h4-10H,1-3H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0534 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -4.46019	SlogP: 2.61944	Reactive groups: 0

Topological Properties
Globularity: 0.0588887	Sterimol/B1: 2.47447	Sterimol/B2: 4.1267	Sterimol/B3: 4.5195
Sterimol/B4: 6.92976	Sterimol/L: 15.6617

Surface and Volume Properties
Accessible surface: 527.309	Positive charged surface: 303.764	Negative charged surface: 218.126	Volume: 288.75
Hydrophobic surface: 430.274	Hydrophilic surface: 97.035

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:

MMs00563265
CHEMBLOCK-ZINC04622689