MMsINC Database Search


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MMsINC code: MMs03417053

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

Oc1c2-c3cc(O)cc4CCCC(N(c2ccc1O)C)c34

InChI:

InChI=1/C17H17NO3/c1-18-12-4-2-3-9-7-10(19)8-11(15(9)12)16-13(18)5-6-14(20)17(16)21/h5-8,12,19-21H,2-4H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.568 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.67608	SlogP: 3.39307	Reactive groups: 0

Topological Properties
Globularity: 0.0502042	Sterimol/B1: 2.04287	Sterimol/B2: 2.48491	Sterimol/B3: 3.38947
Sterimol/B4: 9.30445	Sterimol/L: 12.3939

Surface and Volume Properties
Accessible surface: 468.263	Positive charged surface: 327.295	Negative charged surface: 131.804	Volume: 264.25
Hydrophobic surface: 335.289	Hydrophilic surface: 132.974

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.