MMsINC Database Search


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MMsINC code: MMs03293754

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

OC1c2c(ccc(O)c2)C(N(C1)C)C(OCCCC)=O

InChI:

InChI=1/C15H21NO4/c1-3-4-7-20-15(19)14-11-6-5-10(17)8-12(11)13(18)9-16(14)2/h5-6,8,13-14,17-18H,3-4,7,9H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1537 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.26661	SlogP: 1.9464	Reactive groups: 0

Topological Properties
Globularity: 0.0388041	Sterimol/B1: 2.79993	Sterimol/B2: 3.16516	Sterimol/B3: 5.49183
Sterimol/B4: 6.14049	Sterimol/L: 15.3925

Surface and Volume Properties
Accessible surface: 521.897	Positive charged surface: 381.059	Negative charged surface: 140.838	Volume: 270.25
Hydrophobic surface: 380.752	Hydrophilic surface: 141.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.