MMsINC Database Search


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MMsINC code: MMs02287583

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

Oc1ccc(O)cc1CNc1ccc(cc1)C(OC(C)(C)C)=O

InChI:

InChI=1/C18H21NO4/c1-18(2,3)23-17(22)12-4-6-14(7-5-12)19-11-13-10-15(20)8-9-16(13)21/h4-10,19-21H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7916 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.5887	SlogP: 3.9316	Reactive groups: 0

Topological Properties
Globularity: 0.0576856	Sterimol/B1: 2.99404	Sterimol/B2: 3.12071	Sterimol/B3: 4.83204
Sterimol/B4: 4.94439	Sterimol/L: 18.4396

Surface and Volume Properties
Accessible surface: 593.758	Positive charged surface: 372.641	Negative charged surface: 221.116	Volume: 308.5
Hydrophobic surface: 410.723	Hydrophilic surface: 183.035

Pharmacophoric Properties
Hydrogen bond donors: 3	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.