MMsINC Database Search


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MMsINC code: MMs01988427

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

Oc1cc2c(cc1C(=O)N(CCO)CCO)cccc2

InChI:

InChI=1/C15H17NO4/c17-7-5-16(6-8-18)15(20)13-9-11-3-1-2-4-12(11)10-14(13)19/h1-4,9-10,17-19H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9858 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -2.53587	SlogP: 0.9722	Reactive groups: 0

Topological Properties
Globularity: 0.174713	Sterimol/B1: 2.53421	Sterimol/B2: 4.12837	Sterimol/B3: 4.30276
Sterimol/B4: 6.68064	Sterimol/L: 13.8386

Surface and Volume Properties
Accessible surface: 493.035	Positive charged surface: 334.374	Negative charged surface: 150.194	Volume: 260.25
Hydrophobic surface: 341.246	Hydrophilic surface: 151.789

Pharmacophoric Properties
Hydrogen bond donors: 3	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.