MMsINC Database Search


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MMsINC code: MMs03031251

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

O(C)c1cc2[nH]c3cc(O)c(cc3c2cc1)C=O

InChI:

InChI=1/C14H11NO3/c1-18-9-2-3-10-11-4-8(7-16)14(17)6-13(11)15-12(10)5-9/h2-7,15,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7268 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -3.216	SlogP: 2.8478	Reactive groups: 1

Topological Properties
Globularity: 0.0062271	Sterimol/B1: 2.36833	Sterimol/B2: 2.38045	Sterimol/B3: 3.97411
Sterimol/B4: 4.64228	Sterimol/L: 15.191

Surface and Volume Properties
Accessible surface: 447.253	Positive charged surface: 283.97	Negative charged surface: 151.341	Volume: 224.25
Hydrophobic surface: 316.092	Hydrophilic surface: 131.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.