MMsINC Database Search


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MMsINC code: MMs00885178

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O1c2cc(ccc2OC1)CN1C(=CC(O)=CC1=O)C

InChI:

InChI=1/C14H13NO4/c1-9-4-11(16)6-14(17)15(9)7-10-2-3-12-13(5-10)19-8-18-12/h2-6,16H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8233 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.28759	SlogP: 2.3696	Reactive groups: 0

Topological Properties
Globularity: 0.134688	Sterimol/B1: 2.28745	Sterimol/B2: 3.49418	Sterimol/B3: 4.08129
Sterimol/B4: 6.74397	Sterimol/L: 13.5532

Surface and Volume Properties
Accessible surface: 444.85	Positive charged surface: 272.528	Negative charged surface: 172.322	Volume: 234.625
Hydrophobic surface: 303.112	Hydrophilic surface: 141.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.