MMsINC Database Search


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MMsINC code: MMs00114504

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

OC1(c2cc(ccc2NC1=O)C)CC(=O)c1ccccc1O

InChI:

InChI=1/C17H15NO4/c1-10-6-7-13-12(8-10)17(22,16(21)18-13)9-15(20)11-4-2-3-5-14(11)19/h2-8,19,22H,9H2,1H3,(H,18,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2817 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.59997	SlogP: 2.42482	Reactive groups: 0

Topological Properties
Globularity: 0.0653625	Sterimol/B1: 2.42828	Sterimol/B2: 3.26502	Sterimol/B3: 3.81291
Sterimol/B4: 6.93828	Sterimol/L: 14.9025

Surface and Volume Properties
Accessible surface: 515.258	Positive charged surface: 303.083	Negative charged surface: 212.175	Volume: 274.625
Hydrophobic surface: 366.983	Hydrophilic surface: 148.275

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.